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

• ChemBase编号: 691695
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1ncccc1C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCc1ncccc1C)(C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-5-4-6-20-15(13)12-22-18-21-11-14(19(2,3)17(25)26)16(23-18)24-7-9-27-10-8-24/h4-6,11H,7-10,12H2,1-3H3,(H,25,26)(H,21,22,23)
• InChIKey: JZPYLAMKHVMFOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8273852
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.813937
• LogD (pH = 7.4): 0.15760306
• Log P: 0.8255808
• 摩尔折射率: 104.0365 cm^3
• 极化性: 38.35578 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: 0.09
• LOG S: -0.29
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 6