3-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)pyridine

• ChemBase编号: 710659
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H19N5O/c1-13-9-20-17-15(11-21-23(17)12-13)18(24)22-8-3-2-6-16(22)14-5-4-7-19-10-14/h4-5,7,9-12,16H,2-3,6,8H2,1H3
• InChIKey: OUVSQZGZVBSJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)pyridine
• 别名: 6-methyl-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8127303
• LogD (pH = 7.4): 1.8803674
• Log P: 1.8813204
• 摩尔折射率: 101.9545 cm^3
• 极化性: 34.168507 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 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: -1.96
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2