1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 532497
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(N2CCC(=O)NCC2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)N2CCNC(=O)CC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H30N6O/c1-4-16-13-19(26-20(22-16)14(2)15(3)23-26)25-9-5-17(6-10-25)24-11-7-18(27)21-8-12-24/h13,17H,4-12H2,1-3H3,(H,21,27)
• InChIKey: QIYSIFCFMVETOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-[1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.349352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8412248
• LogD (pH = 7.4): -0.20923807
• Log P: 1.3140157
• 摩尔折射率: 117.2916 cm^3
• 极化性: 40.34673 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 3