2-cyclohexyl-5-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine

• ChemBase编号: 742124
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnc(nc1)C1CCCCC1)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN1CCc2c(C1c1cnc(nc1)C1CCCCC1)nc[nH]2
• InChI: InChI=1S/C21H27N7/c1-27-10-8-22-18(27)13-28-9-7-17-19(26-14-25-17)20(28)16-11-23-21(24-12-16)15-5-3-2-4-6-15/h8,10-12,14-15,20H,2-7,9,13H2,1H3,(H,25,26)
• InChIKey: VSWDCBVJTZHPQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.604932
• LogD (pH = 7.4): 1.9496676
• Log P: 2.01465
• 摩尔折射率: 108.9707 cm^3
• 极化性: 41.43554 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 0.86
• LOG S: -1.68
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4