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

• ChemBase编号: 444943
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c12c(c(sc1ncnc2NC1CC1)C(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)c1sc2c(c1C)c(ncn2)NC1CC1)C
• InChI: InChI=1S/C16H22N4OS/c1-9(2)6-7-17-15(21)13-10(3)12-14(20-11-4-5-11)18-8-19-16(12)22-13/h8-9,11H,4-7H2,1-3H3,(H,17,21)(H,18,19,20)
• InChIKey: SDVNUHWCHVDLTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1556401
• LogD (pH = 7.4): 3.157099
• Log P: 3.1571178
• 摩尔折射率: 90.9561 cm^3
• 极化性: 33.8159 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -5.12
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5