2-{2-[(3-hydroxy-2,2-dimethylpropyl)(methyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 627841
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(CC(CO)(C)C)C)N1CCOCC1
• Canonical SMILES: OCC(CN(c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C)(C)C
• InChI: InChI=1S/C18H30N4O4/c1-17(2,12-23)11-21(5)16-19-10-13(18(3,4)15(24)25)14(20-16)22-6-8-26-9-7-22/h10,23H,6-9,11-12H2,1-5H3,(H,24,25)
• InChIKey: CECSOWNTBFUBPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6657956
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.69822353
• LogD (pH = 7.4): -0.03520315
• Log P: 0.72397876
• 摩尔折射率: 101.2136 cm^3
• 极化性: 37.747105 Å^3
• 极化表面积: 99.02 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: 1.28
• LOG S: -2.57
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 7