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

• ChemBase编号: 565796
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(nc(c1)C(=O)N1CCN(c3cc(ncc3)C)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C20H24N6O/c1-14-12-17(5-6-21-14)24-7-4-8-25(10-9-24)20(27)18-13-19-22-15(2)11-16(3)26(19)23-18/h5-6,11-13H,4,7-10H2,1-3H3
• InChIKey: QDTIQZQUNRHRBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06829668
• LogD (pH = 7.4): 0.12665512
• Log P: 1.3796442
• 摩尔折射率: 115.8632 cm^3
• 极化性: 38.83999 Å^3
• 极化表面积: 66.63 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2