2-methyl-2-(2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid

• ChemBase编号: 419046
• 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)N[C@H](c1ncccc1C)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N[C@H](c1ncccc1C)C)(C)C
• InChI: InChI=1S/C20H27N5O3/c1-13-6-5-7-21-16(13)14(2)23-19-22-12-15(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,22,23,24)/t14-/m0/s1
• InChIKey: LMJZVSZMRUVXLE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 2-methyl-2-(2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• 别名: 2-methyl-2-(2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8074493
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.386652
• LogD (pH = 7.4): 0.7083222
• Log P: 1.4026463
• 摩尔折射率: 108.5304 cm^3
• 极化性: 40.189922 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