5-{5-[(2-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 622367
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnc(nc1)NC(C)C)Cc1c(C)cccc1
• Canonical SMILES: CC(Nc1ncc(cn1)C1N(CCc2c1nc[nH]2)Cc1ccccc1C)C
• InChI: InChI=1S/C21H26N6/c1-14(2)26-21-22-10-17(11-23-21)20-19-18(24-13-25-19)8-9-27(20)12-16-7-5-4-6-15(16)3/h4-7,10-11,13-14,20H,8-9,12H2,1-3H3,(H,24,25)(H,22,23,26)
• InChIKey: HWMDVEYGDVUEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(2-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-{5-[(2-methylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidin-2-amine
• 别名: N-isopropyl-5-[5-(2-methylbenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.936414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.827081
• LogD (pH = 7.4): 2.7230887
• Log P: 2.7845933
• 摩尔折射率: 110.314 cm^3
• 极化性: 41.05009 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.35
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5