1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 718200
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCN(c2c(C)cccc2)CCC1)C
• Canonical SMILES: Cc1cc2n(n1)c(C)cc(n2)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H25N5O/c1-15-7-4-5-8-19(15)24-9-6-10-25(12-11-24)21(27)18-14-17(3)26-20(22-18)13-16(2)23-26/h4-5,7-8,13-14H,6,9-12H2,1-3H3
• InChIKey: XUGCNJNOXKFWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(2-methylphenyl)-1,4-diazepane
• 别名: 2,7-dimethyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8525028
• LogD (pH = 7.4): 2.9775171
• Log P: 2.9793677
• 摩尔折射率: 118.4698 cm^3
• 极化性: 39.730442 Å^3
• 极化表面积: 53.74 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: 1.97
• LOG S: -3.53
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2