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

• ChemBase编号: 602761
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H22N4O3S/c1-11(2)7-22-19(25)17-12(3)16-18(23-9-24-20(16)28-17)21-8-13-4-5-14-15(6-13)27-10-26-14/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: WEJYLESRVXEVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6712065
• LogD (pH = 7.4): 3.6726267
• Log P: 3.6726449
• 摩尔折射率: 109.4464 cm^3
• 极化性: 41.09359 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.27
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5