2-[2-({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 638739
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(CC1(CO)CCC1)C)N1CCOCC1
• Canonical SMILES: OCC1(CCC1)CN(c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C19H30N4O4/c1-18(2,16(25)26)14-11-20-17(21-15(14)23-7-9-27-10-8-23)22(3)12-19(13-24)5-4-6-19/h11,24H,4-10,12-13H2,1-3H3,(H,25,26)
• InChIKey: DNEPZJITFHLEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-{2-[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.6657927
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.67906505
• LogD (pH = 7.4): -0.054507647
• Log P: 0.70482796
• 摩尔折射率: 104.0124 cm^3
• 极化性: 38.863235 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: 1.29
• LOG S: -2.67
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 7