5-(2-{3-cyclohexyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 437062
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1c(=O)[nH]c(nc1C)C)C1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCCCC1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-12-15(20(27)22-13(2)21-12)10-18(26)25-9-8-17-16(11-25)19(24-23-17)14-6-4-3-5-7-14/h14H,3-11H2,1-2H3,(H,23,24)(H,21,22,27)
• InChIKey: SGGAXHNINYLVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-cyclohexyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3-cyclohexyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[2-(3-cyclohexyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8574801
• LogD (pH = 7.4): 0.85217535
• Log P: 0.8579933
• 摩尔折射率: 104.7991 cm^3
• 极化性: 39.093296 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.73
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3