2,6-diamino-4-{3-[(dimethylamino)methyl]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 780608
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cc(CN(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)CN(C)C)CC(CC2)N
• InChI: InChI=1S/C19H23N5/c1-24(2)11-12-4-3-5-13(8-12)18-15-9-14(21)6-7-17(15)23-19(22)16(18)10-20/h3-5,8,14H,6-7,9,11,21H2,1-2H3,(H2,22,23)
• InChIKey: NHGJGXWGQAYCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-{3-[(dimethylamino)methyl]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-{3-[(dimethylamino)methyl]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-{3-[(dimethylamino)methyl]phenyl}-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): -4.456537
• LogD (pH = 7.4): -2.3357902
• Log P: 1.7983931
• 摩尔折射率: 98.7009 cm^3
• 极化性: 38.460773 Å^3
• 极化表面积: 91.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.91
• 极化表面积: 91.96 Å^2
• 可自由旋转的化学键: 3