N-{3-[cyclopentyl(methyl)amino]propyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 338789
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c(C(=O)NCCCN(C2CCCC2)C)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CN(C1CCCC1)CCCNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-8-10-16(11-9-15)19-23-14-18(21(27)24-19)20(26)22-12-5-13-25(2)17-6-3-4-7-17/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: VBWCIUIPVNOQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[cyclopentyl(methyl)amino]propyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{3-[cyclopentyl(methyl)amino]propyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-{3-[cyclopentyl(methyl)amino]propyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65550005
• LogD (pH = 7.4): 1.5407743
• Log P: 3.8060176
• 摩尔折射率: 118.7418 cm^3
• 极化性: 41.39485 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.69
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7