2,6-diamino-4-[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 785236
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)c1c(c(nc2c1CC(N)CC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(n(c1C)c1cccnc1)C)CC(CC2)N
• InChI: InChI=1S/C21H22N6/c1-12-8-16(13(2)27(12)15-4-3-7-25-11-15)20-17-9-14(23)5-6-19(17)26-21(24)18(20)10-22/h3-4,7-8,11,14H,5-6,9,23H2,1-2H3,(H2,24,26)
• InChIKey: VUJBPRGTSLCQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.62

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.214154
• LogD (pH = 7.4): -0.45567936
• Log P: 1.9999652
• 摩尔折射率: 118.0531 cm^3
• 极化性: 42.01577 Å^3
• 极化表面积: 106.54 Å^2