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

• ChemBase编号: 361206
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(c(sc1ncnc2N1CCCCCC1)C(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCC1)C
• InChI: InChI=1S/C17H24N4OS/c1-11(2)20-16(22)14-12(3)13-15(18-10-19-17(13)23-14)21-8-6-4-5-7-9-21/h10-11H,4-9H2,1-3H3,(H,20,22)
• InChIKey: SHNZZISRURWJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azepan-1-yl)-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azepanyl)-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.739398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.78303
• LogD (pH = 7.4): 3.7842035
• Log P: 3.7842185
• 摩尔折射率: 95.4679 cm^3
• 极化性: 35.653732 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.29
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2