3-({4-methyl-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl}amino)phenol

• ChemBase编号: 334992
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(nc(cc1N1CCC(c2nc(n[nH]2)C)CC1)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C19H23N7O/c1-12-10-17(23-19(20-12)22-15-4-3-5-16(27)11-15)26-8-6-14(7-9-26)18-21-13(2)24-25-18/h3-5,10-11,14,27H,6-9H2,1-2H3,(H,20,22,23)(H,21,24,25)
• InChIKey: VJWILDRKCDGMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-methyl-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl}amino)phenol
• IUPAC传统名: 3-({4-methyl-6-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl}amino)phenol
• 别名: 3-({4-methyl-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.590532
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1936502
• LogD (pH = 7.4): 3.2101839
• Log P: 3.2785304
• 摩尔折射率: 106.1918 cm^3
• 极化性: 38.46988 Å^3
• 极化表面积: 102.85 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: 3
• Log P: 1.37
• LOG S: -4.24
• 极化表面积: 102.85 Å^2
• 可自由旋转的化学键: 4