4-{[2-(dimethylamino)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 746416
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2)C)C
• InChI: InChI=1S/C17H27N5OS/c1-11(2)9-22(6)17(23)14-12(3)13-15(18-7-8-21(4)5)19-10-20-16(13)24-14/h10-11H,7-9H2,1-6H3,(H,18,19,20)
• InChIKey: KENOXJTYCMARGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(dimethylamino)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(dimethylamino)ethyl]amino}-N-isobutyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.403185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46686813
• LogD (pH = 7.4): 1.2363913
• Log P: 2.5672588
• 摩尔折射率: 101.9827 cm^3
• 极化性: 37.906605 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.79
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5