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

• ChemBase编号: 827338
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(c(N2CCCC2)cc1)OC)C#N
• Canonical SMILES: COc1cc(ccc1N1CCCC1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C20H23N5O/c1-26-18-10-13(4-5-17(18)25-8-2-3-9-25)19-14(11-21)20(22)24-16-6-7-23-12-15(16)19/h4-5,10,23H,2-3,6-9,12H2,1H3,(H2,22,24)
• InChIKey: HHVZPUGBLCJMOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1031405
• LogD (pH = 7.4): 0.23206213
• Log P: 2.0086572
• 摩尔折射率: 104.1854 cm^3
• 极化性: 39.895535 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.78
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3