6-[benzyl(methyl)amino]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 425342
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: c12c(c(=O)nc([nH]c1=O)N(Cc1ccccc1)C)n(cn2)CCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCn1cnc2c1c(=O)nc([nH]c2=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H21N7O2/c1-14-8-9-27(24-14)11-10-26-13-21-16-17(26)19(29)23-20(22-18(16)28)25(2)12-15-6-4-3-5-7-15/h3-9,13H,10-12H2,1-2H3,(H,22,23,28,29)
• InChIKey: YWKSBBLMNZWFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[benzyl(methyl)amino]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 6-[benzyl(methyl)amino]-1-[2-(3-methylpyrazol-1-yl)ethyl]-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 6-[benzyl(methyl)amino]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.603746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0011985
• LogD (pH = 7.4): 0.9998661
• Log P: 1.0022779
• 摩尔折射率: 119.1594 cm^3
• 极化性: 39.86142 Å^3
• 极化表面积: 97.41 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: 1
• Log P: 0.2
• LOG S: -3.53
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 6