N,N-dimethyl-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxamide

• ChemBase编号: 663431
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(nc(cc1N1CCN(C(=O)N(C)C)CC1)c1ccccc1)cc(n2)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(nc2n1nc(c2)C)c1ccccc1)N(C)C
• InChI: InChI=1S/C20H24N6O/c1-15-13-18-21-17(16-7-5-4-6-8-16)14-19(26(18)22-15)24-9-11-25(12-10-24)20(27)23(2)3/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: LLYVUBGVXAIJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2022552
• LogD (pH = 7.4): 2.20257
• Log P: 2.2025738
• 摩尔折射率: 115.6026 cm^3
• 极化性: 40.74006 Å^3
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.8
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 2