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

• ChemBase编号: 591597
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)Cc2cnccc2)c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]c3c1cccc3)CN(CC2)Cc1cccnc1
• InChI: InChI=1S/C23H20N6/c24-10-17-22(18-12-27-20-6-2-1-5-16(18)20)19-14-29(9-7-21(19)28-23(17)25)13-15-4-3-8-26-11-15/h1-6,8,11-12,27H,7,9,13-14H2,(H2,25,28)
• InChIKey: MKKSKAMNEYVKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.392288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7007145
• LogD (pH = 7.4): 2.3187006
• Log P: 2.6410978
• 摩尔折射率: 114.5895 cm^3
• 极化性: 45.425896 Å^3
• 极化表面积: 94.62 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: 2.54
• LOG S: -2.1
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3