2-amino-4-(2,3-dimethyl-1H-indol-7-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 452407
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c12[nH]c(c(c2cccc1c1c(c(nc2c1CNCC2)N)C#N)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1[nH]c(c3C)C)CNCC2
• InChI: InChI=1S/C19H19N5/c1-10-11(2)23-18-12(10)4-3-5-13(18)17-14(8-20)19(21)24-16-6-7-22-9-15(16)17/h3-5,22-23H,6-7,9H2,1-2H3,(H2,21,24)
• InChIKey: OFEPOBGYRMMZOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.967049
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.63868546
• LogD (pH = 7.4): 0.7065657
• Log P: 2.464232
• 摩尔折射率: 97.03 cm^3
• 极化性: 38.4126 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.86
• LOG S: -3.21
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 1