2-[4-methyl-6-(4-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

• ChemBase编号: 583529
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(N2CCC(NCc3nc[nH]c3C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCc1nc[nH]c1C
• InChI: InChI=1S/C21H26N6O/c1-14-11-20(26-21(25-14)17-5-3-4-6-19(17)28)27-9-7-16(8-10-27)22-12-18-15(2)23-13-24-18/h3-6,11,13,16,22,28H,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: OETRQWWZDWSJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(4-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-(4-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• 别名: 2-[4-methyl-6-(4-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.325754
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.33050653
• LogD (pH = 7.4): 1.2795451
• Log P: 1.399801
• 摩尔折射率: 121.7992 cm^3
• 极化性: 42.338367 Å^3
• 极化表面积: 89.96 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: 3
• Log P: 2.46
• LOG S: -2.47
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5