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

• ChemBase编号: 636496
• 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)NCCc1nc(ccc1)C)N1CCOCC1
• Canonical SMILES: Cc1cccc(n1)CCNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14-5-4-6-15(23-14)7-8-21-19-22-13-16(20(2,3)18(26)27)17(24-19)25-9-11-28-12-10-25/h4-6,13H,7-12H2,1-3H3,(H,26,27)(H,21,22,24)
• InChIKey: BPWGAOKGYBYCPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7230318
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.0018634064
• LogD (pH = 7.4): 0.06522441
• Log P: 0.299906
• 摩尔折射率: 108.2862 cm^3
• 极化性: 40.11829 Å^3
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -0.74
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 7