N-butyl-5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 819072
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(c(sc1ncnc2N1CCCCC1)C(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCC1
• InChI: InChI=1S/C17H24N4OS/c1-3-4-8-18-16(22)14-12(2)13-15(19-11-20-17(13)23-14)21-9-6-5-7-10-21/h11H,3-10H2,1-2H3,(H,18,22)
• InChIKey: QYTUVJHYECCUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-5-methyl-4-(1-piperidinyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.624882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8889756
• LogD (pH = 7.4): 3.890151
• Log P: 3.890166
• 摩尔折射率: 95.5731 cm^3
• 极化性: 35.653725 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.61
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3