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

• ChemBase编号: 361514
• 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)Cc1cc3c(cc1)cccc3)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)Cc1ccc2c(c1)cccc2)NC(=O)CN(C)C)C
• InChI: InChI=1S/C27H36N6O2/c1-19(2)15-23(28-25(34)18-31(3)4)27-30-29-24-11-12-32(13-14-33(24)27)26(35)17-20-9-10-21-7-5-6-8-22(21)16-20/h5-10,16,19,23H,11-15,17-18H2,1-4H3,(H,28,34)
• InChIKey: NZOXFGDNPKGDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-methyl-1-{7-[2-(naphthalen-2-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-2-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-(2-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

• 里宾斯基五规则: true
• Acid pKa: 12.724786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011301584
• LogD (pH = 7.4): 1.6264106
• Log P: 1.9809165
• 摩尔折射率: 139.0098 cm^3
• 极化性: 54.196136 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.47
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6