1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 345150
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNc1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C18H25N5O2/c1-12-9-20-15(13(2)17(12)25-3)10-21-18-19-7-6-16(22-18)23-8-4-5-14(24)11-23/h6-7,9,14,24H,4-5,8,10-11H2,1-3H3,(H,19,21,22)
• InChIKey: OLBKGEZZSGUSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.035932
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.67618126
• LogD (pH = 7.4): 1.983116
• Log P: 2.1367075
• 摩尔折射率: 99.5868 cm^3
• 极化性: 36.508007 Å^3
• 极化表面积: 83.4 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: 2
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 5