4-hydroxy-2-(thiophen-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 626473
• 分子式: C19H20N4O2S2
• 平均质量: 400.5177
• 单一同位素质量: 400.1027679
• SMILES: n1c(c(C(=O)NC2CN(Cc3sccc3)CCC2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H20N4O2S2/c24-18(15-10-20-17(22-19(15)25)16-6-3-9-27-16)21-13-4-1-7-23(11-13)12-14-5-2-8-26-14/h2-3,5-6,8-10,13H,1,4,7,11-12H2,(H,21,24)(H,20,22,25)
• InChIKey: YIHPRPMJGBZZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(thiophen-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(thiophen-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(2-thienyl)-N-[1-(2-thienylmethyl)piperidin-3-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.684755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9980506
• LogD (pH = 7.4): 3.6851785
• Log P: 4.1214666
• 摩尔折射率: 118.0256 cm^3
• 极化性: 41.05514 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: 2.71
• LOG S: -4.43
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5