2-amino-4-(2-butyl-5-chloro-1H-imidazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 847797
• 分子式: C16H19ClN6
• 平均质量: 330.81526
• 单一同位素质量: 330.13597232
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C16H19ClN6/c1-2-3-4-12-22-14(15(17)23-12)13-9(7-18)16(19)21-11-5-6-20-8-10(11)13/h20H,2-6,8H2,1H3,(H2,19,21)(H,22,23)
• InChIKey: VYBHWNZLNDHGMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.763871
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2328101
• LogD (pH = 7.4): 0.25816545
• Log P: 1.8395606
• 摩尔折射率: 91.4109 cm^3
• 极化性: 35.602737 Å^3
• 极化表面积: 103.41 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: 3
• Log P: 3.22
• LOG S: -3.62
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4