2-methyl-N-{[7-(quinolin-4-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}butanamide

• ChemBase编号: 398812
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n12c(nnc1CCN(Cc1c3c(ncc1)cccc3)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C22H28N6O/c1-3-16(2)22(29)24-14-21-26-25-20-9-11-27(12-13-28(20)21)15-17-8-10-23-19-7-5-4-6-18(17)19/h4-8,10,16H,3,9,11-15H2,1-2H3,(H,24,29)
• InChIKey: NBRIZVMSTUTLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[7-(quinolin-4-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}butanamide
• IUPAC传统名: 2-methyl-N-{[7-(quinolin-4-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}butanamide
• 别名: 2-methyl-N-{[7-(4-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.466201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6240367
• LogD (pH = 7.4): 1.136739
• Log P: 1.7860513
• 摩尔折射率: 114.3063 cm^3
• 极化性: 44.57591 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -3.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5