6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C19H24N4O3
PTK: 356.4189
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H24N4O3
Phân tử khối
356.4189
Monoisotopic mass
356.184840654
InChI
InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
InChI Key
InChIKey=FJNFXXGWYVMQNA-UHFFFAOYSA-N
IUPAC Name
6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
Traditional IUPAC Name
6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine
SMILES
COC1=CC(=CC(OC)=C1OC)C(C)(C)C#CC1=C(C)N=C(N)N=C1N
Độ hòa tan
1.15e-02 g/l
logP
2.48
logS
-4.5
pKa (strongest acidic)
17.61
pKa (Strongest Basic)
7.29
PSA
105.51 Å2
Refractivity
100.76 m3·mol-1
Polarizability
39.02 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
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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