3-({4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol

• ChemBase编号: 857438
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(N2CC(Cn3cncc3)CCC2)cc(nc1Nc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H24N6O/c1-15-10-19(24-20(22-15)23-17-5-2-6-18(27)11-17)26-8-3-4-16(13-26)12-25-9-7-21-14-25/h2,5-7,9-11,14,16,27H,3-4,8,12-13H2,1H3,(H,22,23,24)
• InChIKey: STNUSJPLMHTIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol
• IUPAC传统名: 3-({4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol
• 别名: 3-({4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.631365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4966991
• LogD (pH = 7.4): 2.9798267
• Log P: 3.1159995
• 摩尔折射率: 106.5607 cm^3
• 极化性: 39.422886 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -4.88
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5