6-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 326425
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2cnc(nc2)CCOC)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-21-16(8-18(24)22-13)15-4-3-6-23(12-15)11-14-9-19-17(20-10-14)5-7-25-2/h8-10,15H,3-7,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: DVNNNHFTFRUQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672316
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.05629434
• LogD (pH = 7.4): 1.5876508
• Log P: 1.9460211
• 摩尔折射率: 96.859 cm^3
• 极化性: 36.631073 Å^3
• 极化表面积: 84.26 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: 7
• 质子供体: 1
• Log P: -1.07
• LOG S: -1.09
• 极化表面积: 84.26 Å^2
• 可自由旋转的化学键: 6