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

• ChemBase编号: 325406
• 分子式: C27H36N6O2
• 平均质量: 476.61374
• 单一同位素质量: 476.28997442
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1c3c(ccc1)cccc3)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)Cc1cccc2c1cccc2)NC(=O)CN(C)C)C
• InChI: InChI=1S/C27H36N6O2/c1-19(2)16-23(28-25(34)18-31(3)4)27-30-29-24-12-13-32(14-15-33(24)27)26(35)17-21-10-7-9-20-8-5-6-11-22(20)21/h5-11,19,23H,12-18H2,1-4H3,(H,28,34)
• InChIKey: NVOKQWMLOIFNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-methyl-1-{7-[2-(naphthalen-1-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(3-methyl-1-{7-[2-(naphthalen-1-yl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{3-methyl-1-[7-(1-naphthylacetyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.810591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011301674
• LogD (pH = 7.4): 1.6264118
• Log P: 1.9809165
• 摩尔折射率: 139.0098 cm^3
• 极化性: 54.196747 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.34
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6