6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C20H27N5O3
PTK: 385.4601
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
385.4601
Monoisotopic mass
385.211389755
InChI
InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)
InChI Key
InChIKey=WPAPODFGOZXFLG-UHFFFAOYSA-N
IUPAC Name
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
Traditional IUPAC Name
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILES
CCC1=C(C(N)=NC(N)=N1)C1=CC=C2OC(C)(C)C(=O)N(CCCOC)C2=C1
Độ hòa tan
3.71e-01 g/l
logP
1.8
logS
-3
pKa (strongest acidic)
17.25
pKa (Strongest Basic)
7.77
PSA
116.59 Å2
Refractivity
109.74 m3·mol-1
Polarizability
42.41 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading