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

• ChemBase编号: 718638
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N4O3S/c1-12(2)6-7-22-20(26)18-13(3)17-19(24-10-25-21(17)29-18)23-9-14-4-5-15-16(8-14)28-11-27-15/h4-5,8,10,12H,6-7,9,11H2,1-3H3,(H,22,26)(H,23,24,25)
• InChIKey: NNYLVUAELVPWQM-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-(3-methylbutyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-(3-methylbutyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-(3-methylbutyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0378213
• LogD (pH = 7.4): 4.039242
• Log P: 4.03926
• 摩尔折射率: 114.1244 cm^3
• 极化性: 42.92942 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 4.27
• LOG S: -5.79
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6