4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 586674
• 分子式: C20H22N4O4S
• 平均质量: 414.47808
• 单一同位素质量: 414.1361762
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C20H22N4O4S/c1-3-13(25)8-22-19(26)17-11(2)16-18(23-9-24-20(16)29-17)21-7-12-4-5-14-15(6-12)28-10-27-14/h4-6,9,13,25H,3,7-8,10H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: IVMOTHBYWXXZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.414911
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.6759
• LogD (pH = 7.4): 2.677319
• Log P: 2.6773372
• 摩尔折射率: 110.9373 cm^3
• 极化性: 41.74488 Å^3
• 极化表面积: 105.6 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: 6
• 质子供体: 3
• Log P: 2.56
• LOG S: -4.85
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 6