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

• ChemBase编号: 334518
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(n2c(nn1)CCN(Cc1nc(ccc1)C)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(n1)C)CC(C)C
• InChI: InChI=1S/C21H32N6O2/c1-15(2)12-18(23-20(28)14-29-4)21-25-24-19-8-9-26(10-11-27(19)21)13-17-7-5-6-16(3)22-17/h5-7,15,18H,8-14H2,1-4H3,(H,23,28)
• InChIKey: UCDXKWKUWOUENV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.36834
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4048287
• LogD (pH = 7.4): 0.23729497
• Log P: 0.58422834
• 摩尔折射率: 113.1159 cm^3
• 极化性: 43.209934 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.06
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6