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

• ChemBase编号: 569396
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O3S/c1-3-19-17(23)15-10(2)14-16(21-8-22-18(14)26-15)20-7-11-4-5-12-13(6-11)25-9-24-12/h4-6,8H,3,7,9H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: XZEZVEPAYYSJND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.7
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.7837112
• LogD (pH = 7.4): 2.7851315
• Log P: 2.7851496
• 摩尔折射率: 100.4508 cm^3
• 极化性: 37.424698 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.632998
• 质子受体: 6