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

• ChemBase编号: 498325
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)n(ccc1)c1ccncc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1ccncc1)CC(CC2)N
• InChI: InChI=1S/C19H18N6/c20-11-15-18(14-10-12(21)3-4-16(14)24-19(15)22)17-2-1-9-25(17)13-5-7-23-8-6-13/h1-2,5-9,12H,3-4,10,21H2,(H2,22,24)
• InChIKey: ZBUKONBVCUANSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4758704
• LogD (pH = 7.4): -1.5828419
• Log P: 1.5208436
• 摩尔折射率: 107.6312 cm^3
• 极化性: 38.47199 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.76
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 2