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

• ChemBase编号: 497089
• 分子式: C21H18N4O3S2
• 平均质量: 438.52262
• 单一同位素质量: 438.08203246
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)NCc1cccs1
• InChI: InChI=1S/C21H18N4O3S2/c1-12-17-19(22-8-13-4-5-15-16(7-13)28-11-27-15)24-10-25-21(17)30-18(12)20(26)23-9-14-3-2-6-29-14/h2-7,10H,8-9,11H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: IGRAWXISOQSJTN-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-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-5-methyl-N-(2-thienylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.459893
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0642614
• LogD (pH = 7.4): 4.065678
• Log P: 4.0656962
• 摩尔折射率: 117.2047 cm^3
• 极化性: 43.83994 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: 3.9
• LOG S: -6.07
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6