N-butyl-2-(phenylamino)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 459617
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C20H22N4OS/c1-2-3-10-24(14-16-9-11-26-15-16)19(25)17-12-21-20(22-13-17)23-18-7-5-4-6-8-18/h4-9,11-13,15H,2-3,10,14H2,1H3,(H,21,22,23)
• InChIKey: QSTDZYHMKNEUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(phenylamino)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-2-(phenylamino)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-butyl-N-(3-thienylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.8089695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2952485
• LogD (pH = 7.4): 4.295252
• Log P: 4.2952538
• 摩尔折射率: 105.6183 cm^3
• 极化性: 39.55429 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.6
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8