6-(azocane-1-carbonyl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 556180
• 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)N1CCCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)N1CCCCCCC1
• InChI: InChI=1S/C23H26N4O3S/c1-15-19-21(24-12-16-7-8-17-18(11-16)30-14-29-17)25-13-26-22(19)31-20(15)23(28)27-9-5-3-2-4-6-10-27/h7-8,11,13H,2-6,9-10,12,14H2,1H3,(H,24,25,26)
• InChIKey: FMQFDRTWXSYDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azocane-1-carbonyl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(azocane-1-carbonyl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(1-azocanylcarbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.506657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.390104
• LogD (pH = 7.4): 4.3915033
• Log P: 4.3915215
• 摩尔折射率: 121.9429 cm^3
• 极化性: 45.881275 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.66
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4