2-(2-{[(2,2-dimethylcyclopropyl)methyl](methyl)amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase编号: 564696
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(CC1C(C1)(C)C)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N(CC1CC1(C)C)C)(C)C
• InChI: InChI=1S/C19H30N4O3/c1-18(2)10-13(18)12-22(5)17-20-11-14(19(3,4)16(24)25)15(21-17)23-6-8-26-9-7-23/h11,13H,6-10,12H2,1-5H3,(H,24,25)
• InChIKey: RDXJHBRPHWKGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2,2-dimethylcyclopropyl)methyl](methyl)amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC传统名: 2-(2-{[(2,2-dimethylcyclopropyl)methyl](methyl)amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• 别名: 2-{2-[[(2,2-dimethylcyclopropyl)methyl](methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.7387943
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7292938
• LogD (pH = 7.4): 0.9973692
• Log P: 1.7559764
• 摩尔折射率: 102.2623 cm^3
• 极化性: 38.209957 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.95
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6