N-butyl-4-(cyclopropylamino)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 454139
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NC1CC1)C
• InChI: InChI=1S/C16H22N4OS/c1-4-5-8-20(3)16(21)13-10(2)12-14(19-11-6-7-11)17-9-18-15(12)22-13/h9,11H,4-8H2,1-3H3,(H,17,18,19)
• InChIKey: LIZHUGMAZJYQOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.14

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.399616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.092316
• LogD (pH = 7.4): 3.0937564
• Log P: 3.0937748
• 摩尔折射率: 91.3042 cm^3
• 极化性: 33.81593 Å^3
• 极化表面积: 58.12 Å^2