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

• ChemBase编号: 325691
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c3c(ccc1)cccc3)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1cccc2c1cccc2)NC(=O)CN(C)C)C
• InChI: InChI=1S/C26H34N6O2/c1-18(2)16-22(27-24(33)17-30(3)4)25-29-28-23-12-13-31(14-15-32(23)25)26(34)21-11-7-9-19-8-5-6-10-20(19)21/h5-11,18,22H,12-17H2,1-4H3,(H,27,33)
• InChIKey: IHRCDNXPILFCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{3-methyl-1-[7-(naphthalene-1-carbonyl)-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-(naphthalene-1-carbonyl)-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-naphthoyl)-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: 12.746729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.00853293
• LogD (pH = 7.4): 1.6462457
• Log P: 2.000751
• 摩尔折射率: 134.9584 cm^3
• 极化性: 52.139847 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.62
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5