4-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-5-ethyl-6-methylpyrimidin-2-amine

• ChemBase编号: 621846
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(nc(nc(c1CC)C)N)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCc2n(CC1)c(nn2)Cc1ccccc1)N
• InChI: InChI=1S/C20H25N7/c1-3-16-14(2)22-20(21)23-19(16)26-10-9-17-24-25-18(27(17)12-11-26)13-15-7-5-4-6-8-15/h4-8H,3,9-13H2,1-2H3,(H2,21,22,23)
• InChIKey: BCZDJPGYSSAYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-5-ethyl-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-5-ethyl-6-methylpyrimidin-2-amine
• 别名: 4-(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-5-ethyl-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.740782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8922158
• LogD (pH = 7.4): 2.1677232
• Log P: 2.6567435
• 摩尔折射率: 110.2448 cm^3
• 极化性: 39.54638 Å^3
• 极化表面积: 85.75 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.08
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4