N-cyclopropyl-5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 385127
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)NC1CC1
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NC1CC1
• InChI: InChI=1S/C18H20N4OS2/c1-3-12(13-5-4-8-24-13)22-16-14-10(2)15(17(23)21-11-6-7-11)25-18(14)20-9-19-16/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H,21,23)(H,19,20,22)
• InChIKey: HNFLZEVLBQNFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclopropyl-5-methyl-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.722657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.121318
• LogD (pH = 7.4): 4.122635
• Log P: 4.1226516
• 摩尔折射率: 102.9792 cm^3
• 极化性: 38.391876 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: 3.56
• LOG S: -5.37
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5