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

• ChemBase编号: 633397
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c12c(ncn2Cc2ncccc2C)c(=O)[nH]c(nc1=O)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Nc1[nH]c(=O)c2c(c(=O)n1)n(cn2)Cc1ncccc1C
• InChI: InChI=1S/C21H20N6O2/c1-13-7-6-10-22-16(13)11-27-12-23-17-18(27)20(29)26-21(25-19(17)28)24-14(2)15-8-4-3-5-9-15/h3-10,12,14H,11H2,1-2H3,(H2,24,25,26,28,29)
• InChIKey: HKPTXTKMBGEWDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682097
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6686753
• LogD (pH = 7.4): 1.8917408
• Log P: 1.8976197
• 摩尔折射率: 107.6743 cm^3
• 极化性: 40.371574 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.08
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5