2-methyl-2-(2-{methyl[(3-methylpyridin-2-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid

• ChemBase编号: 734140
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(Cc1ncccc1C)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N(Cc1ncccc1C)C)(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14-6-5-7-21-16(14)13-24(4)19-22-12-15(20(2,3)18(26)27)17(23-19)25-8-10-28-11-9-25/h5-7,12H,8-11,13H2,1-4H3,(H,26,27)
• InChIKey: KKJGMKCGSGWTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(2-{methyl[(3-methylpyridin-2-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 2-methyl-2-(2-{methyl[(3-methylpyridin-2-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• 别名: 2-methyl-2-(2-{methyl[(3-methylpyridin-2-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5733914
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.4066018
• LogD (pH = 7.4): 0.6835639
• Log P: 1.3801973
• 摩尔折射率: 108.2713 cm^3
• 极化性: 40.189915 Å^3
• 极化表面积: 91.68 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.8
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6