6-[2-(isoquinolin-5-yl)-1H-imidazol-1-yl]-2-methylheptan-2-ol

• ChemBase编号: 635701
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(n(ccn1)C(CCCC(O)(C)C)C)c1c2c(cncc2)ccc1
• Canonical SMILES: CC(n1ccnc1c1cccc2c1ccnc2)CCCC(O)(C)C
• InChI: InChI=1S/C20H25N3O/c1-15(6-5-10-20(2,3)24)23-13-12-22-19(23)18-8-4-7-16-14-21-11-9-17(16)18/h4,7-9,11-15,24H,5-6,10H2,1-3H3
• InChIKey: MKRDCKLFSXCLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(isoquinolin-5-yl)-1H-imidazol-1-yl]-2-methylheptan-2-ol
• IUPAC传统名: 6-[2-(isoquinolin-5-yl)imidazol-1-yl]-2-methylheptan-2-ol
• 别名: 6-(2-isoquinolin-5-yl-1H-imidazol-1-yl)-2-methylheptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.530733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7399035
• LogD (pH = 7.4): 3.303397
• Log P: 3.3205423
• 摩尔折射率: 107.1835 cm^3
• 极化性: 39.36344 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.61
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6