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

• ChemBase编号: 597029
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n12c(nnc1CCN(Cc1nc(ccc1)C)CC2)C(C)C
• Canonical SMILES: Cc1cccc(n1)CN1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C16H23N5/c1-12(2)16-19-18-15-7-8-20(9-10-21(15)16)11-14-6-4-5-13(3)17-14/h4-6,12H,7-11H2,1-3H3
• InChIKey: QPSVYEFJROQAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyridine
• IUPAC传统名: 2-({3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-6-methylpyridine
• 别名: 3-isopropyl-7-[(6-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71518975
• LogD (pH = 7.4): 0.93204236
• Log P: 1.2842808
• 摩尔折射率: 84.8929 cm^3
• 极化性: 32.01236 Å^3
• 极化表面积: 46.84 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: 0.79
• LOG S: -2.79
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2