2-methyl-6-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 861597
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C18H22N4O3/c1-11-19-14(10-16(23)20-11)12-6-8-22(9-7-12)18(24)17-13-4-2-3-5-15(13)25-21-17/h10,12H,2-9H2,1H3,(H,19,20,23)
• InChIKey: DQMGKTPNMKTGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5189211
• LogD (pH = 7.4): 2.518922
• Log P: 2.518933
• 摩尔折射率: 93.4843 cm^3
• 极化性: 34.35995 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.55
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 2