2,6-diamino-4-(1-methyl-1H-indol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 490370
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)n(c2c(c1)cccc2)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3c(n1C)cccc3)CC(CC2)N
• InChI: InChI=1S/C19H19N5/c1-24-16-5-3-2-4-11(16)8-17(24)18-13-9-12(21)6-7-15(13)23-19(22)14(18)10-20/h2-5,8,12H,6-7,9,21H2,1H3,(H2,22,23)
• InChIKey: QLRCKZLKYRSNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(1-methyl-1H-indol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(1-methylindol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(1-methyl-1H-indol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91923624
• LogD (pH = 7.4): -0.35084262
• Log P: 2.0994356
• 摩尔折射率: 96.0189 cm^3
• 极化性: 38.40587 Å^3
• 极化表面积: 93.65 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: 2
• Log P: 3.18
• LOG S: -3.49
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 1