4-{[3-(oxan-4-yl)-7-{1H-pyrrolo[2,3-b]pyridin-6-yl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 740441
• 分子式: C21H24N8O
• 平均质量: 404.46826
• 单一同位素质量: 404.20730743
• SMILES: n12c(nnc1C1CCOCC1)CN(c1nc3[nH]ccc3cc1)CC2Cc1nc[nH]c1
• Canonical SMILES: O1CCC(CC1)c1nnc2n1C(Cc1c[nH]cn1)CN(C2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C21H24N8O/c1-2-18(25-20-14(1)3-6-23-20)28-11-17(9-16-10-22-13-24-16)29-19(12-28)26-27-21(29)15-4-7-30-8-5-15/h1-3,6,10,13,15,17H,4-5,7-9,11-12H2,(H,22,24)(H,23,25)
• InChIKey: SPMMEDNAGOQWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(oxan-4-yl)-7-{1H-pyrrolo[2,3-b]pyridin-6-yl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 4-{[3-(oxan-4-yl)-7-{1H-pyrrolo[2,3-b]pyridin-6-yl}-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole
• 别名: 5-(1H-imidazol-4-ylmethyl)-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 14.3077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10194408
• LogD (pH = 7.4): 1.143279
• Log P: 1.2234931
• 摩尔折射率: 114.3268 cm^3
• 极化性: 42.63178 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.87
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 4