4-methoxy-N-(2-{7-[(6-methylpyridin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 378893
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C23H28N6O2/c1-17-4-3-5-19(25-17)16-28-13-11-22-27-26-21(29(22)15-14-28)10-12-24-23(30)18-6-8-20(31-2)9-7-18/h3-9H,10-16H2,1-2H3,(H,24,30)
• InChIKey: FSMVQKHQZWUFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-{7-[(6-methylpyridin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 4-methoxy-N-(2-{7-[(6-methylpyridin-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 4-methoxy-N-(2-{7-[(6-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1779059
• LogD (pH = 7.4): 0.48781645
• Log P: 0.8689914
• 摩尔折射率: 120.3281 cm^3
• 极化性: 45.1991 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.23
• LOG S: -4.49
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6