2-methyl-2-[2-(2-methylpyrrolidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 672947
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C(CCC1)C)N1CCOCC1
• Canonical SMILES: CC1CCCN1c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H26N4O3/c1-12-5-4-6-21(12)16-18-11-13(17(2,3)15(22)23)14(19-16)20-7-9-24-10-8-20/h11-12H,4-10H2,1-3H3,(H,22,23)
• InChIKey: HCVQZIIHWMLPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[2-(2-methylpyrrolidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[2-(2-methylpyrrolidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-[2-(2-methylpyrrolidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9256997
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.202514
• LogD (pH = 7.4): 0.4226879
• Log P: 1.2343818
• 摩尔折射率: 93.2564 cm^3
• 极化性: 34.542194 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.89
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4