5-(methoxymethyl)-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)furan-2-carboxamide

• ChemBase编号: 365439
• 分子式: C25H34N6O3
• 平均质量: 466.57586
• 单一同位素质量: 466.26923898
• SMILES: c1(n2c(nn1)CCN(Cc1nc(ccc1)C)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(n1)C)CC(C)C
• InChI: InChI=1S/C25H34N6O3/c1-17(2)14-21(27-25(32)22-9-8-20(34-22)16-33-4)24-29-28-23-10-11-30(12-13-31(23)24)15-19-7-5-6-18(3)26-19/h5-9,17,21H,10-16H2,1-4H3,(H,27,32)
• InChIKey: OKASQDCUDKNVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-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)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-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)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-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)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.832756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5205073
• LogD (pH = 7.4): 1.1216216
• Log P: 1.4685488
• 摩尔折射率: 131.1685 cm^3
• 极化性: 49.465794 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.0
• LOG S: -4.83
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7