4-hydroxy-N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 386400
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N(Cc2c(CN3CCCC3)cccc2)C)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-20-11-17(18(24)21-14)19(25)22(2)12-15-7-3-4-8-16(15)13-23-9-5-6-10-23/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3,(H,20,21,24)
• InChIKey: AJFHYCOJHWHPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N,2-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.0578165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44130704
• LogD (pH = 7.4): 1.2061286
• Log P: 2.8333888
• 摩尔折射率: 99.2092 cm^3
• 极化性: 37.02515 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.17
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5