2-methyl-6-{1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 719434
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(cc(nc1C)C1CCN(CC(CN2CCOCC2)(C)C)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H32N4O2/c1-15-20-17(12-18(24)21-15)16-4-6-22(7-5-16)13-19(2,3)14-23-8-10-25-11-9-23/h12,16H,4-11,13-14H2,1-3H3,(H,20,21,24)
• InChIKey: FKXPGGIGRCPWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-[1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.7054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7227175
• LogD (pH = 7.4): 0.44649544
• Log P: 2.32419
• 摩尔折射率: 100.6772 cm^3
• 极化性: 38.90133 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -0.75
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5