ethyl 2-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 385830
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12n(nc(c1)CN(Cc1n3c(nc1)cccc3)C)CCCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C20H26N6O2/c1-3-28-20(27)24-8-6-10-26-17(15-24)11-16(22-26)13-23(2)14-18-12-21-19-7-4-5-9-25(18)19/h4-5,7,9,11-12H,3,6,8,10,13-15H2,1-2H3
• InChIKey: ADMUVQMXCUQEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: ethyl 2-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: ethyl 2-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27348372
• LogD (pH = 7.4): 0.7497908
• Log P: 0.8075785
• 摩尔折射率: 119.3104 cm^3
• 极化性: 40.802864 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.87
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6