N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 821533
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)N1CCCC1
• InChI: InChI=1S/C20H26N4OS/c1-14-16-18(21-10-9-15-7-3-2-4-8-15)22-13-23-19(16)26-17(14)20(25)24-11-5-6-12-24/h7,13H,2-6,8-12H2,1H3,(H,21,22,23)
• InChIKey: KRIUQZFSKCEGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.03326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7838874
• LogD (pH = 7.4): 3.785408
• Log P: 3.7854273
• 摩尔折射率: 109.0334 cm^3
• 极化性: 40.203316 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.78
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5