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

• ChemBase编号: 385747
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H28N6O/c30-23(18-3-1-4-18)25-11-8-21-26-27-22-9-12-28(13-14-29(21)22)16-17-6-7-20-19(15-17)5-2-10-24-20/h2,5-7,10,15,18H,1,3-4,8-9,11-14,16H2,(H,25,30)
• InChIKey: MAHXDDASJFQDEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.432675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90913874
• LogD (pH = 7.4): 0.8831117
• Log P: 1.5593381
• 摩尔折射率: 117.2035 cm^3
• 极化性: 45.68735 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: -0.1
• LOG S: -4.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6