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

• ChemBase编号: 592976
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: n12c(nnc1CCN(Cc1nc(ccc1)C)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H26N6O3/c1-15-4-3-5-16(23-15)13-26-9-8-19-24-25-20(27(19)11-10-26)12-22-21(28)18-7-6-17(30-18)14-29-2/h3-7H,8-14H2,1-2H3,(H,22,28)
• InChIKey: HDCPSQCSSVQTIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.396577
• LogD (pH = 7.4): -0.732723
• Log P: -0.3543256
• 摩尔折射率: 113.001 cm^3
• 极化性: 42.124584 Å^3
• 极化表面积: 98.31 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: 8
• 质子供体: 1
• Log P: -0.76
• LOG S: -3.75
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6