5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase编号: 428585
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H18N6O/c25-17(23-7-4-8-24-13-19-11-16(24)12-23)14-9-20-18(21-10-14)22-15-5-2-1-3-6-15/h1-3,5-6,9-11,13H,4,7-8,12H2,(H,20,21,22)
• InChIKey: BLWQDPCYEADYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-N-phenylpyrimidin-2-amine
• 别名: 5-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-N-phenylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.80804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62945217
• LogD (pH = 7.4): 1.0720853
• Log P: 1.1045548
• 摩尔折射率: 95.2643 cm^3
• 极化性: 35.157158 Å^3
• 极化表面积: 75.94 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: -0.31
• LOG S: -2.68
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3