2-[4-methyl-6-(4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

• ChemBase编号: 401095
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(N2CCC(NCc3n(ccn3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCc1nccn1C
• InChI: InChI=1S/C21H26N6O/c1-15-13-19(25-21(24-15)17-5-3-4-6-18(17)28)27-10-7-16(8-11-27)23-14-20-22-9-12-26(20)2/h3-6,9,12-13,16,23,28H,7-8,10-11,14H2,1-2H3
• InChIKey: LOVUIIZXUXYRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-(4-{[(1-methylimidazol-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• 别名: 2-[4-methyl-6-(4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.2705474
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.075079165
• LogD (pH = 7.4): 1.724524
• Log P: 1.7308043
• 摩尔折射率: 121.3954 cm^3
• 极化性: 42.335655 Å^3
• 极化表面积: 79.1 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.27
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5