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

• ChemBase编号: 409462
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: n12c(nnc1CCN(Cc1cc3c(nccc3)cc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C22H28N6O2/c1-16(24-21(29)8-13-30-2)22-26-25-20-7-10-27(11-12-28(20)22)15-17-5-6-19-18(14-17)4-3-9-23-19/h3-6,9,14,16H,7-8,10-13,15H2,1-2H3,(H,24,29)
• InChIKey: JQEFRKPKLFVHSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6903617
• LogD (pH = 7.4): 0.09473633
• Log P: 0.7296159
• 摩尔折射率: 116.1506 cm^3
• 极化性: 45.25977 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.27
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6