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

• ChemBase编号: 654439
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(nc(cc1N1CC(C(=O)c3cnccc3)CCC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCCC(C1)C(=O)c1cccnc1)C
• InChI: InChI=1S/C19H21N5O/c1-13-10-18(24-17(21-13)9-14(2)22-24)23-8-4-6-16(12-23)19(25)15-5-3-7-20-11-15/h3,5,7,9-11,16H,4,6,8,12H2,1-2H3
• InChIKey: OGOSPABVOTWECT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.721679
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8708047
• LogD (pH = 7.4): 1.878533
• Log P: 1.8786325
• 摩尔折射率: 106.5266 cm^3
• 极化性: 36.117207 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 2.01
• LOG S: -3.36
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3