2-amino-4-(2-methoxypyrimidin-5-yl)-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 561369
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c(c2c(nc1N)C(CCC2)C)c1cnc(nc1)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CCCC2C
• InChI: InChI=1S/C16H17N5O/c1-9-4-3-5-11-13(10-7-19-16(22-2)20-8-10)12(6-17)15(18)21-14(9)11/h7-9H,3-5H2,1-2H3,(H2,18,21)
• InChIKey: GXXHOUCVZTYYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methoxypyrimidin-5-yl)-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-methoxypyrimidin-5-yl)-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-(2-methoxypyrimidin-5-yl)-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4842184
• LogD (pH = 7.4): 2.4910989
• Log P: 2.4911873
• 摩尔折射率: 84.4792 cm^3
• 极化性: 32.415195 Å^3
• 极化表面积: 97.71 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: 1
• Log P: 3.21
• LOG S: -4.36
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 2