2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 837059
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(ncc1CN1CC(C(=O)c3ncccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-14-10-15(2)25-20(23-14)17(11-22-25)13-24-9-5-6-16(12-24)19(26)18-7-3-4-8-21-18/h3-4,7-8,10-11,16H,5-6,9,12-13H2,1-2H3
• InChIKey: PPKQWCXQJMKCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.383432
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30296364
• LogD (pH = 7.4): 1.8340148
• Log P: 2.076736
• 摩尔折射率: 111.5736 cm^3
• 极化性: 38.352016 Å^3
• 极化表面积: 63.39 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: 1.95
• LOG S: -2.4
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4