1-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 645716
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CCNc2nccc(n2)N2CCCC(C2)O)ccc1O
• InChI: InChI=1S/C18H24N4O3/c1-25-16-11-13(4-5-15(16)24)6-8-19-18-20-9-7-17(21-18)22-10-2-3-14(23)12-22/h4-5,7,9,11,14,23-24H,2-3,6,8,10,12H2,1H3,(H,19,20,21)
• InChIKey: YMZMSNDDITWAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 10.230956
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.99174243
• LogD (pH = 7.4): 2.063144
• Log P: 2.2311614
• 摩尔折射率: 98.9194 cm^3
• 极化性: 36.254242 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.78
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6