4,6-dimethyl-3-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 781600
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C20H22N6O2/c1-13-10-14(2)22-19(27)18(13)20(28)25-7-5-16-23-24-17(26(16)9-8-25)11-15-4-3-6-21-12-15/h3-4,6,10,12H,5,7-9,11H2,1-2H3,(H,22,27)
• InChIKey: GRZLZEPIOYIYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[3-(3-pyridinylmethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 极化性: 39.31806 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.033945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71959126
• LogD (pH = 7.4): -0.5650264
• Log P: -0.56243765
• 摩尔折射率: 107.5797 cm^3

Provided by Chembridge

• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.29