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

• ChemBase编号: 335871
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCC1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)NCC1CCCCC1
• InChI: InChI=1S/C23H26N4O3S/c1-14-19-21(24-11-16-7-8-17-18(9-16)30-13-29-17)26-12-27-23(19)31-20(14)22(28)25-10-15-5-3-2-4-6-15/h7-9,12,15H,2-6,10-11,13H2,1H3,(H,25,28)(H,24,26,27)
• InChIKey: XBUKZSCJVKLAKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625329
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.541187
• LogD (pH = 7.4): 4.542607
• Log P: 4.542625
• 摩尔折射率: 121.4472 cm^3
• 极化性: 45.881237 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 4.94
• LOG S: -6.22
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6