2,6-diamino-4-[2-(dimethylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 654443
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cnc(nc1)N(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)N(C)C)CC(CC2)N
• InChI: InChI=1S/C16H19N7/c1-23(2)16-20-7-9(8-21-16)14-11-5-10(18)3-4-13(11)22-15(19)12(14)6-17/h7-8,10H,3-5,18H2,1-2H3,(H2,19,22)
• InChIKey: XJCNHOJNDWYFJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2984023
• LogD (pH = 7.4): -1.7281718
• Log P: 0.7203159
• 摩尔折射率: 91.1971 cm^3
• 极化性: 34.395424 Å^3
• 极化表面积: 117.74 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.22
• 极化表面积: 117.74 Å^2
• 可自由旋转的化学键: 2