2-methyl-N-{1-[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: 492830
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(n2c(nn1)CCN(Cc1cc3ncccc3cc1)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)nccc2)C
• InChI: InChI=1S/C22H28N6O/c1-15(2)22(29)24-16(3)21-26-25-20-8-10-27(11-12-28(20)21)14-17-6-7-18-5-4-9-23-19(18)13-17/h4-7,9,13,15-16H,8,10-12,14H2,1-3H3,(H,24,29)
• InChIKey: SRFZADYIAPFHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[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-{1-[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-{1-[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: 13.127071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47305927
• LogD (pH = 7.4): 1.2816772
• Log P: 1.9102468
• 摩尔折射率: 114.1992 cm^3
• 极化性: 44.575024 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.93
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4