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

• ChemBase编号: 377690
• 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)NC1CCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)NC1CCCCCC1
• InChI: InChI=1S/C23H26N4O3S/c1-14-19-21(24-11-15-8-9-17-18(10-15)30-13-29-17)25-12-26-23(19)31-20(14)22(28)27-16-6-4-2-3-5-7-16/h8-10,12,16H,2-7,11,13H2,1H3,(H,27,28)(H,24,25,26)
• InChIKey: VSTTTWKPGSDZMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.735803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.670745
• LogD (pH = 7.4): 4.672163
• Log P: 4.672181
• 摩尔折射率: 121.3174 cm^3
• 极化性: 45.881245 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.88
• LOG S: -6.15
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5