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

• ChemBase编号: 413485
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(nccc3)cc1)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccn2)CC(C)C
• InChI: InChI=1S/C24H32N6O2/c1-17(2)13-21(26-23(31)16-32-3)24-28-27-22-8-10-29(11-12-30(22)24)15-18-6-7-20-19(14-18)5-4-9-25-20/h4-7,9,14,17,21H,8,10-13,15-16H2,1-3H3,(H,26,31)
• InChIKey: JVQXWUFRTKCKGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.673237
• LogD (pH = 7.4): 1.1118531
• Log P: 1.7467133
• 摩尔折射率: 125.1248 cm^3
• 极化性: 48.944626 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.74
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6