5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 741671
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n12c(nnc1CCN(C(=O)c1cnc(nc1)NC)CC2)Cc1ccccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C19H21N7O/c1-20-19-21-12-15(13-22-19)18(27)25-8-7-16-23-24-17(26(16)10-9-25)11-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H,20,21,22)
• InChIKey: PSJVWOPERQKBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-N-methylpyrimidin-2-amine
• 别名: 5-[(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.81738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4641686
• LogD (pH = 7.4): 0.46457317
• Log P: 0.46457833
• 摩尔折射率: 105.6342 cm^3
• 极化性: 37.89569 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.66
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4