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

• ChemBase编号: 679263
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O4S/c1-3-27-8-4-7-22-20(26)18-13(2)17-19(24-11-25-21(17)30-18)23-10-14-5-6-15-16(9-14)29-12-28-15/h5-6,9,11H,3-4,7-8,10,12H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: KKCNLMYVBSAPHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627993
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7966955
• LogD (pH = 7.4): 2.7981157
• Log P: 2.7981339
• 摩尔折射率: 116.3597 cm^3
• 极化性: 43.648003 Å^3
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.5
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 7