3-[(3-methylpiperidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide

• ChemBase编号: 466758
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2n(nc1)CCCN2)NC(=O)c1cc(CN2CC(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1cnn2c1NCCC2
• InChI: InChI=1S/C20H27N5O/c1-15-5-3-9-24(13-15)14-16-6-2-7-17(11-16)20(26)23-18-12-22-25-10-4-8-21-19(18)25/h2,6-7,11-12,15,21H,3-5,8-10,13-14H2,1H3,(H,23,26)
• InChIKey: WYXJADWNRCHMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methylpiperidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• IUPAC传统名: 3-[(3-methylpiperidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• 别名: 3-[(3-methylpiperidin-1-yl)methyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.336062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8268155
• LogD (pH = 7.4): 0.9127322
• Log P: 2.1002302
• 摩尔折射率: 117.9947 cm^3
• 极化性: 39.27909 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.8
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4