2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 773538
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(Cn2nccc2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C20H20N6O/c1-27-18-4-3-13(9-14(18)12-26-8-2-6-24-26)19-15(10-21)20(22)25-17-5-7-23-11-16(17)19/h2-4,6,8-9,23H,5,7,11-12H2,1H3,(H2,22,25)
• InChIKey: ZMELBCIFNHLGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.532091
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4608953
• LogD (pH = 7.4): -0.12777527
• Log P: 1.6471492
• 摩尔折射率: 115.7318 cm^3
• 极化性: 40.274334 Å^3
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.27
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 4