2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 333035
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(=O)c(c[nH]c1cc(n2)C)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C21H25N5O2/c1-14-4-3-9-25(13-14)17-7-5-16(6-8-17)11-23-20(27)18-12-22-19-10-15(2)24-26(19)21(18)28/h5-8,10,12,14,22H,3-4,9,11,13H2,1-2H3,(H,23,27)
• InChIKey: BNKCFYKFAJVFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 2-methyl-N-[4-(3-methylpiperidin-1-yl)benzyl]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.892959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9591275
• LogD (pH = 7.4): 2.2824628
• Log P: 2.2887692
• 摩尔折射率: 109.8664 cm^3
• 极化性: 40.59147 Å^3
• 极化表面积: 79.26 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: 1.5
• LOG S: -3.25
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4