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

• ChemBase编号: 659875
• 分子式: C25H24N4O3S
• 平均质量: 460.54806
• 单一同位素质量: 460.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C25H24N4O3S/c1-16-21-23(26-13-18-8-9-19-20(12-18)32-15-31-19)27-14-28-24(21)33-22(16)25(30)29(2)11-10-17-6-4-3-5-7-17/h3-9,12,14H,10-11,13,15H2,1-2H3,(H,26,27,28)
• InChIKey: MIWVGQFAEAMQTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.506874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.663732
• LogD (pH = 7.4): 4.6651344
• Log P: 4.665152
• 摩尔折射率: 129.9665 cm^3
• 极化性: 48.822235 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.35
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7