2-methyl-2-(2-{[1-(methylcarbamoyl)propyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid

• ChemBase编号: 421877
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC(C(=O)NC)CC)N1CCOCC1
• Canonical SMILES: CCC(C(=O)NC)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H27N5O4/c1-5-12(14(23)18-4)20-16-19-10-11(17(2,3)15(24)25)13(21-16)22-6-8-26-9-7-22/h10,12H,5-9H2,1-4H3,(H,18,23)(H,24,25)(H,19,20,21)
• InChIKey: FFPHHXCTCGAVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(2-{[1-(methylcarbamoyl)propyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 2-methyl-2-(2-{[1-(methylcarbamoyl)propyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• 别名: 2-methyl-2-[2-({1-[(methylamino)carbonyl]propyl}amino)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5957022
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.29620653
• LogD (pH = 7.4): -0.9999875
• Log P: -0.27285978
• 摩尔折射率: 98.8832 cm^3
• 极化性: 36.53338 Å^3
• 极化表面积: 116.68 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: 3
• Log P: -0.91
• LOG S: -2.4
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7