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

• ChemBase编号: 588960
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1cc(ccc1OC)C(C)C
• Canonical SMILES: COc1ccc(cc1c1c(C#N)c(N)nc2c1CNCC2)C(C)C
• InChI: InChI=1S/C19H22N4O/c1-11(2)12-4-5-17(24-3)13(8-12)18-14(9-20)19(21)23-16-6-7-22-10-15(16)18/h4-5,8,11,22H,6-7,10H2,1-3H3,(H2,21,23)
• InChIKey: DKTUJGZAADNJLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3619865
• LogD (pH = 7.4): 0.9859448
• Log P: 2.7398252
• 摩尔折射率: 96.4066 cm^3
• 极化性: 37.585194 Å^3
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.39
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 3