2-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 505961
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N5O/c1-12-9-16-19-13(10-17(23)22(16)20-12)11-21-8-4-6-15(21)14-5-2-3-7-18-14/h2-3,5,7,9-10,15,19H,4,6,8,11H2,1H3
• InChIKey: NWBRCEYLNPSTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-5-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.114631705
• LogD (pH = 7.4): 1.2331574
• Log P: 1.3068724
• 摩尔折射率: 89.7278 cm^3
• 极化性: 33.340878 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.63
• LOG S: 0.31
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3