2,6-diamino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 537528
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c(c1)C#N)CC)CC(CC2)N
• InChI: InChI=1S/C17H18N6/c1-2-23-9-10(5-12(23)7-18)16-13-6-11(20)3-4-15(13)22-17(21)14(16)8-19/h5,9,11H,2-4,6,20H2,1H3,(H2,21,22)
• InChIKey: XILIXGCDYXKREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(5-cyano-1-ethylpyrrol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(5-cyano-1-ethyl-1H-pyrrol-3-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): -1.7247964
• LogD (pH = 7.4): -1.1573157
• Log P: 1.2934618
• 摩尔折射率: 90.1614 cm^3
• 极化性: 34.511753 Å^3
• 极化表面积: 117.44 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: 2.42
• LOG S: -2.76
• 极化表面积: 117.44 Å^2
• 可自由旋转的化学键: 2