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

• ChemBase编号: 856379
• 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(CCC(O)(C)C)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N(CCC(O)(C)C)C)(C)C
• InChI: InChI=1S/C18H30N4O4/c1-17(2,25)6-7-21(5)16-19-12-13(18(3,4)15(23)24)14(20-16)22-8-10-26-11-9-22/h12,25H,6-11H2,1-5H3,(H,23,24)
• InChIKey: XRTKGQYMQIECFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.818444
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.43494207
• LogD (pH = 7.4): -0.29658997
• Log P: 0.46278128
• 摩尔折射率: 101.5113 cm^3
• 极化性: 37.747116 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