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

• ChemBase编号: 794697
• 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)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2)C
• InChI: InChI=1S/C17H27N5OS/c1-11(2)6-7-19-16(23)14-12(3)13-15(18-8-9-22(4)5)20-10-21-17(13)24-14/h10-11H,6-9H2,1-5H3,(H,19,23)(H,18,20,21)
• InChIKey: HGEGQTBMDIMRRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3239939
• LogD (pH = 7.4): 1.3792605
• Log P: 2.7101977
• 摩尔折射率: 101.764 cm^3
• 极化性: 37.906574 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.47
• LOG S: -3.94
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6