6-(azepane-1-carbonyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 324132
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H28N4O2S/c1-16-19-21(24-12-11-17-7-9-18(29-2)10-8-17)25-15-26-22(19)30-20(16)23(28)27-13-5-3-4-6-14-27/h7-10,15H,3-6,11-14H2,1-2H3,(H,24,25,26)
• InChIKey: JYFOTEJEUJJQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepane-1-carbonyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(azepane-1-carbonyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(1-azepanylcarbonyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.011356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4531693
• LogD (pH = 7.4): 4.4546895
• Log P: 4.454709
• 摩尔折射率: 122.7932 cm^3
• 极化性: 45.842327 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5