2-cyclohexyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine

• ChemBase编号: 847976
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H23N5/c1-2-4-14(5-3-1)17-18-8-13(9-19-17)10-22-7-6-15-16(11-22)21-12-20-15/h8-9,12,14H,1-7,10-11H2,(H,20,21)
• InChIKey: VIKAQLDTNQYFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine
• 别名: 5-[(2-cyclohexylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08487443
• LogD (pH = 7.4): 1.587049
• Log P: 1.868051
• 摩尔折射率: 87.4343 cm^3
• 极化性: 33.268753 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.14
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3