2-amino-4-(3-chloro-4-propoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 669861
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(c(cc1)OCCC)Cl)C#N
• Canonical SMILES: CCCOc1ccc(cc1Cl)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C18H19ClN4O/c1-2-7-24-16-4-3-11(8-14(16)19)17-12(9-20)18(21)23-15-5-6-22-10-13(15)17/h3-4,8,22H,2,5-7,10H2,1H3,(H2,21,23)
• InChIKey: FTPWEMLTSOKNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-4-propoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-4-propoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-4-propoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.526978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12922573
• LogD (pH = 7.4): 1.2050083
• Log P: 2.9781911
• 摩尔折射率: 96.2932 cm^3
• 极化性: 37.67489 Å^3
• 极化表面积: 83.96 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: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.87
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4