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

• ChemBase编号: 627627
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12c(c(sc1ncnc2N1CCCCC1)C(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCC1)C
• InChI: InChI=1S/C18H26N4OS/c1-12(2)7-8-19-17(23)15-13(3)14-16(20-11-21-18(14)24-15)22-9-5-4-6-10-22/h11-12H,4-10H2,1-3H3,(H,19,23)
• InChIKey: GTPALWHVDNRXJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6247425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.175995
• LogD (pH = 7.4): 4.1771703
• Log P: 4.177185
• 摩尔折射率: 100.1217 cm^3
• 极化性: 37.492455 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: 4.53
• LOG S: -5.93
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4