6-{methyl[(3-methylphenyl)methyl]amino}-1-(pent-4-en-1-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 642194
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(c(=O)nc([nH]c1=O)N(Cc1cc(ccc1)C)C)n(cn2)CCCC=C
• Canonical SMILES: C=CCCCn1cnc2c1c(=O)nc([nH]c2=O)N(Cc1cccc(c1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-4-5-6-10-25-13-21-16-17(25)19(27)23-20(22-18(16)26)24(3)12-15-9-7-8-14(2)11-15/h4,7-9,11,13H,1,5-6,10,12H2,2-3H3,(H,22,23,26,27)
• InChIKey: CQNVLULKSKZSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[(3-methylphenyl)methyl]amino}-1-(pent-4-en-1-yl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 6-{methyl[(3-methylphenyl)methyl]amino}-1-(pent-4-en-1-yl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 6-[methyl(3-methylbenzyl)amino]-1-(4-penten-1-yl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.604141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6191974
• LogD (pH = 7.4): 2.6168315
• Log P: 2.619228
• 摩尔折射率: 105.1354 cm^3
• 极化性: 38.791187 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.64
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7