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

• ChemBase编号: 841182
• 分子式: C22H20N4O4S
• 平均质量: 436.4836
• 单一同位素质量: 436.12052614
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C22H20N4O4S/c1-13-18-20(23-9-14-5-6-16-17(8-14)30-12-29-16)24-11-25-21(18)31-19(13)22(27)26(2)10-15-4-3-7-28-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,24,25)
• InChIKey: AVNJKJVBDOBWOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.506496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4353218
• LogD (pH = 7.4): 3.4367197
• Log P: 3.4367375
• 摩尔折射率: 117.6024 cm^3
• 极化性: 43.892235 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.64
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6