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

• ChemBase编号: 334167
• 分子式: C25H38N6O2
• 平均质量: 454.60822
• 单一同位素质量: 454.30562449
• SMILES: c1(n2c(nn1)CCN(C(=O)CCCc1ccccc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)CCCc1ccccc1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C25H38N6O2/c1-19(2)17-21(26-23(32)18-29(3)4)25-28-27-22-13-14-30(15-16-31(22)25)24(33)12-8-11-20-9-6-5-7-10-20/h5-7,9-10,19,21H,8,11-18H2,1-4H3,(H,26,32)
• InChIKey: MQDJHQFBPSEPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{3-methyl-1-[7-(4-phenylbutanoyl)-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-(4-phenylbutanoyl)-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-(4-phenylbutanoyl)-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: 12.809287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.111641176
• LogD (pH = 7.4): 1.5260723
• Log P: 1.8805771
• 摩尔折射率: 131.7616 cm^3
• 极化性: 50.375618 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -4.0
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8