4-hydroxy-2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 417734
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-13-5-3-4-6-16(13)15-7-9-23(12-15)10-8-20-18(24)17-11-21-14(2)22-19(17)25/h3-6,11,15H,7-10,12H2,1-2H3,(H,20,24)(H,21,22,25)
• InChIKey: DHCVENCTDXPWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.965804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31667697
• LogD (pH = 7.4): 2.1052518
• Log P: 2.9787028
• 摩尔折射率: 98.7841 cm^3
• 极化性: 36.87878 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.53
• LOG S: -2.99
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5