6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 556299
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)N1CC2CC1CC2
• InChI: InChI=1S/C22H28N4OS/c1-14-18-20(23-10-9-15-5-3-2-4-6-15)24-13-25-21(18)28-19(14)22(27)26-12-16-7-8-17(26)11-16/h5,13,16-17H,2-4,6-12H2,1H3,(H,23,24,25)
• InChIKey: KTBNSXBSGXFQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.03298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.179666
• LogD (pH = 7.4): 4.181184
• Log P: 4.181203
• 摩尔折射率: 116.0446 cm^3
• 极化性: 43.157352 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: 4.61
• LOG S: -6.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5