2-{2-[(cyclopropylmethyl)(methyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 840935
• 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)cnc1N(CC1CC1)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N(CC1CC1)C)(C)C
• InChI: InChI=1S/C17H26N4O3/c1-17(2,15(22)23)13-10-18-16(20(3)11-12-4-5-12)19-14(13)21-6-8-24-9-7-21/h10,12H,4-9,11H2,1-3H3,(H,22,23)
• InChIKey: HIAUQEWCRKOLJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7387974
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.142227
• LogD (pH = 7.4): 0.41044804
• Log P: 1.1689023
• 摩尔折射率: 93.2386 cm^3
• 极化性: 34.54233 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.87
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6