N-butyl-2-(methylamino)-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 497512
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: C(=O)(c1cnc(nc1)NC)N(Cc1sc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1)NC)Cc1ccc(s1)C
• InChI: InChI=1S/C16H22N4OS/c1-4-5-8-20(11-14-7-6-12(2)22-14)15(21)13-9-18-16(17-3)19-10-13/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,17,18,19)
• InChIKey: KNPHVBHNRLDMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(methylamino)-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-2-(methylamino)-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-butyl-2-(methylamino)-N-[(5-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.18
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.94

JChem

• 摩尔折射率: 92.1663 cm^3
• 极化性: 33.583313 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.814065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.106313
• LogD (pH = 7.4): 3.1064053
• Log P: 3.1064065