6-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 463357
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: n1c(cc(nc1C)C1CCN(CC2CC(OCC2)(C)C)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H29N3O2/c1-13-19-16(10-17(22)20-13)15-4-7-21(8-5-15)12-14-6-9-23-18(2,3)11-14/h10,14-15H,4-9,11-12H2,1-3H3,(H,19,20,22)
• InChIKey: QYQRQNRAPGCYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.7223425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0893942
• LogD (pH = 7.4): 0.20043911
• Log P: 2.43451
• 摩尔折射率: 92.3094 cm^3
• 极化性: 35.53298 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.22
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3