2-(1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 416369
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(N3CC(C(=O)c4ncccc4)CCC3)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCc1nc(N2CCCC(C2)C(=O)c2ccccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H22N6O/c1-3-16-22-18-14(11-21-24(18)2)19(23-16)25-10-6-7-13(12-25)17(26)15-8-4-5-9-20-15/h4-5,8-9,11,13H,3,6-7,10,12H2,1-2H3
• InChIKey: SNKYUAJXYUCMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carbonyl)pyridine
• 别名: [1-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidinyl](2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.1544
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.724805
• LogD (pH = 7.4): 2.811908
• Log P: 2.8131394
• 摩尔折射率: 111.4155 cm^3
• 极化性: 37.77067 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.94
• LOG S: -2.56
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4