N-cyclopentyl-4-hydroxy-2-(pyridin-2-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 332932
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: C(=O)(c1c(nc(nc1)c1ncccc1)O)N(Cc1cscc1)C1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N(C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C20H20N4O2S/c25-19-16(11-22-18(23-19)17-7-3-4-9-21-17)20(26)24(15-5-1-2-6-15)12-14-8-10-27-13-14/h3-4,7-11,13,15H,1-2,5-6,12H2,(H,22,23,25)
• InChIKey: PSQBSRKGTNFOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-hydroxy-2-(pyridin-2-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopentyl-4-hydroxy-2-(pyridin-2-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-cyclopentyl-4-hydroxy-2-pyridin-2-yl-N-(3-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.606006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5367475
• LogD (pH = 7.4): 4.53652
• Log P: 4.536783
• 摩尔折射率: 114.9023 cm^3
• 极化性: 39.944782 Å^3
• 极化表面积: 79.21 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: 2.41
• LOG S: -4.03
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5