5,7-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 544295
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c12n(nc(c1)C(=O)NCc1c(N3CCN(CCC3)C)nccc1)c(cc(n2)C)C
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C21H27N7O/c1-15-12-16(2)28-19(24-15)13-18(25-28)21(29)23-14-17-6-4-7-22-20(17)27-9-5-8-26(3)10-11-27/h4,6-7,12-13H,5,8-11,14H2,1-3H3,(H,23,29)
• InChIKey: RSRKGIHFODRGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.851626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3573812
• LogD (pH = 7.4): 0.494792
• Log P: 1.5604522
• 摩尔折射率: 125.2312 cm^3
• 极化性: 42.282772 Å^3
• 极化表面积: 78.66 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.87
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4