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

• ChemBase编号: 847570
• 分子式: C20H22N4O5S
• 平均质量: 430.47748
• 单一同位素质量: 430.13109082
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C)O
• InChI: InChI=1S/C20H22N4O5S/c1-11-16-18(21-6-12-3-4-14-15(5-12)29-10-28-14)22-9-23-19(16)30-17(11)20(27)24(2)7-13(26)8-25/h3-5,9,13,25-26H,6-8,10H2,1-2H3,(H,21,22,23)
• InChIKey: HXYZTBAXROIACK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98243
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.3301622
• LogD (pH = 7.4): 1.3315629
• Log P: 1.3315809
• 摩尔折射率: 112.8537 cm^3
• 极化性: 42.405403 Å^3
• 极化表面积: 117.04 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: 7
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.07
• 极化表面积: 117.04 Å^2
• 可自由旋转的化学键: 7