1-(2-{[(2,4-dimethoxyphenyl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 544688
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNc1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C18H24N4O3/c1-24-15-4-3-13(16(11-15)25-2)12-20-18-19-8-5-17(21-18)22-9-6-14(23)7-10-22/h3-5,8,11,14,23H,6-7,9-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: JCRAAVUQIDJGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2,4-dimethoxyphenyl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[(2,4-dimethoxyphenyl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-{2-[(2,4-dimethoxybenzyl)amino]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.57843
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.40163556
• LogD (pH = 7.4): 1.471148
• Log P: 1.6309912
• 摩尔折射率: 98.8675 cm^3
• 极化性: 36.396057 Å^3
• 极化表面积: 79.74 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: 2
• Log P: 1.97
• LOG S: -3.39
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 6