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

• ChemBase编号: 607137
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12n(nc(c1)C(=O)NCC1CN(CC1)C(C)C)c(cc(n2)C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1nn2c(c1)nc(cc2C)C)C
• InChI: InChI=1S/C17H25N5O/c1-11(2)21-6-5-14(10-21)9-18-17(23)15-8-16-19-12(3)7-13(4)22(16)20-15/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,18,23)
• InChIKey: IWTDSEBJEGVOKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0777504
• LogD (pH = 7.4): -0.7761311
• Log P: 1.3018488
• 摩尔折射率: 101.8546 cm^3
• 极化性: 34.289783 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.52
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4