{1-ethyl-5-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 746687
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c(n(nc1CO)CC)CCN(c1nc(nc(c1)C1CNCCC1)C)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1cc(nc(n1)C)C1CCCNC1)CC
• InChI: InChI=1S/C19H28N6O/c1-3-25-18-6-8-24(11-15(18)17(12-26)23-25)19-9-16(21-13(2)22-19)14-5-4-7-20-10-14/h9,14,20,26H,3-8,10-12H2,1-2H3
• InChIKey: SPRQHJMEYDFRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-ethyl-5-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-ethyl-5-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: [1-ethyl-5-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.011158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.150365
• LogD (pH = 7.4): -0.9971536
• Log P: 1.2693005
• 摩尔折射率: 114.8137 cm^3
• 极化性: 38.54625 Å^3
• 极化表面积: 79.1 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: 2
• Log P: 0.0
• LOG S: -2.1
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4