1-{4-methyl-2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 546714
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n12c(nnc1CCN(c1nc(c(cn1)C(=O)C)C)CC2)C(C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C16H22N6O/c1-10(2)15-20-19-14-5-6-21(7-8-22(14)15)16-17-9-13(12(4)23)11(3)18-16/h9-10H,5-8H2,1-4H3
• InChIKey: WOJWIMASBZNVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-(2-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-[2-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-4-methylpyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.753576
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8969584
• LogD (pH = 7.4): 0.9000126
• Log P: 0.90005165
• 摩尔折射率: 90.471 cm^3
• 极化性: 32.66427 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.66
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3