5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C17H20N4O2
PTK: 312.3663
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
312.3663
Monoisotopic mass
312.158625904
InChI
InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChI Key
InChIKey=NNFDQABYXZBKRK-UHFFFAOYSA-N
IUPAC Name
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
Traditional IUPAC Name
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
SMILES
CCC1=NC(N)=NC(N)=C1C#CCC1=CC(OC)=CC=C1OC
Độ hòa tan
1.80e-02 g/l
logP
2.75
logS
-4.2
pKa (strongest acidic)
17.6
pKa (Strongest Basic)
7.12
PSA
96.28 Å2
Refractivity
89.9 m3·mol-1
Polarizability
33.83 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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