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

• ChemBase编号: 626713
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC1CN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cc(C)n2c(n1)cc(n2)C)C
• InChI: InChI=1S/C18H27N5O/c1-12(2)10-22-6-5-15(11-22)9-19-18(24)16-8-14(4)23-17(20-16)7-13(3)21-23/h7-8,12,15H,5-6,9-11H2,1-4H3,(H,19,24)
• InChIKey: UISJWNUABOSMJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1751375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6661817
• LogD (pH = 7.4): -0.60568583
• Log P: 1.7727689
• 摩尔折射率: 106.4314 cm^3
• 极化性: 36.12591 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.42
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5