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

• ChemBase编号: 848231
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCCN(C)C)N1CCOCC1
• Canonical SMILES: CN(CCNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C16H27N5O3/c1-16(2,14(22)23)12-11-18-15(17-5-6-20(3)4)19-13(12)21-7-9-24-10-8-21/h11H,5-10H2,1-4H3,(H,22,23)(H,17,18,19)
• InChIKey: FMXJPSACYPOENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4594257
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.7070082
• LogD (pH = 7.4): -1.3058119
• Log P: -1.3082569
• 摩尔折射率: 95.0809 cm^3
• 极化性: 34.956142 Å^3
• 极化表面积: 90.82 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: 2
• Log P: -0.5
• LOG S: -3.3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7