2-{[5-(2-amino-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetic acid

• ChemBase编号: 627621
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c(c2c(nc1N)CCC(C2)C(C)(C)C)c1cnc(nc1)NCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)NCC(=O)O)CC(CC2)C(C)(C)C
• InChI: InChI=1S/C20H24N6O2/c1-20(2,3)12-4-5-15-13(6-12)17(14(7-21)18(22)26-15)11-8-23-19(24-9-11)25-10-16(27)28/h8-9,12H,4-6,10H2,1-3H3,(H2,22,26)(H,27,28)(H,23,24,25)
• InChIKey: CJKJHQYZMZDSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-amino-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetic acid
• IUPAC传统名: {[5-(2-amino-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetic acid
• 别名: {[5-(2-amino-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.9755118
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.18466221
• LogD (pH = 7.4): -1.1093705
• Log P: 0.9249327
• 摩尔折射率: 107.8932 cm^3
• 极化性: 40.75061 Å^3
• 极化表面积: 137.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.87
• LOG S: -5.15
• 极化表面积: 137.81 Å^2
• 可自由旋转的化学键: 5