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

• ChemBase编号: 387215
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc3ncccc3cc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C22H28N6O/c1-16(2)22(29)24-10-7-20-25-26-21-8-11-27(12-13-28(20)21)15-17-5-6-18-4-3-9-23-19(18)14-17/h3-6,9,14,16H,7-8,10-13,15H2,1-2H3,(H,24,29)
• InChIKey: TURQYTQXFQHTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[7-(quinolin-7-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-[7-(quinolin-7-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• 别名: 2-methyl-N-{2-[7-(7-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: 15.45829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85334104
• LogD (pH = 7.4): 0.90898484
• Log P: 1.5784954
• 摩尔折射率: 114.4047 cm^3
• 极化性: 44.576183 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: -0.18
• LOG S: -3.94
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5