N-{2-[cyclopentyl(methyl)amino]ethyl}-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 681367
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-8-10-16(11-9-15)19-22-14-18(20(26)23-19)21(27)25(3)13-12-24(2)17-6-4-5-7-17/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,22,23,26)
• InChIKey: IFVUPULWFNYBPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.80632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97686756
• LogD (pH = 7.4): 2.444637
• Log P: 4.2655797
• 摩尔折射率: 118.7731 cm^3
• 极化性: 41.394714 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.15
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6