N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 853738
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC1CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H21N7O/c1-12-4-19-16-15(7-22-24(16)8-12)17(25)20-5-13-2-3-23(9-13)10-14-6-18-11-21-14/h4,6-8,11,13H,2-3,5,9-10H2,1H3,(H,18,21)(H,20,25)
• InChIKey: KXSYSDJFPRFBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.564411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8864148
• LogD (pH = 7.4): -0.377914
• Log P: 0.012580292
• 摩尔折射率: 105.4044 cm^3
• 极化性: 35.270824 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.02
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 5