2-methyl-2-(2-{[1-(6-methylpyridin-2-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid

• ChemBase编号: 538464
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC(c1nc(ccc1)C)C)N1CCOCC1
• Canonical SMILES: Cc1cccc(n1)C(Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C20H27N5O3/c1-13-6-5-7-16(22-13)14(2)23-19-21-12-15(20(3,4)18(26)27)17(24-19)25-8-10-28-11-9-25/h5-7,12,14H,8-11H2,1-4H3,(H,26,27)(H,21,23,24)
• InChIKey: NIOHMJIYRCCZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(2-{[1-(6-methylpyridin-2-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 2-methyl-2-(2-{[1-(6-methylpyridin-2-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• 别名: 2-methyl-2-(2-{[1-(6-methylpyridin-2-yl)ethyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.885163
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.0032811
• LogD (pH = 7.4): 0.32658696
• Log P: 1.0159107
• 摩尔折射率: 108.0807 cm^3
• 极化性: 40.189926 Å^3
• 极化表面积: 100.47 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: 2
• Log P: 0.43
• LOG S: -0.68
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 6