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

• ChemBase编号: 717952
• 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)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H22N4O4S/c1-12-16-18(21-9-13-4-5-14-15(8-13)28-11-27-14)22-10-23-19(16)29-17(12)20(25)24(2)6-7-26-3/h4-5,8,10H,6-7,9,11H2,1-3H3,(H,21,22,23)
• InChIKey: FTGVPOKYYPRILZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.506784
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6036234
• LogD (pH = 7.4): 2.6050243
• Log P: 2.6050422
• 摩尔折射率: 111.6424 cm^3
• 极化性: 41.814957 Å^3
• 极化表面积: 85.81 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: 1
• Log P: 2.3
• LOG S: -3.76
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 6