5-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase编号: 705576
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(onc1C)CC1CCN(C(=O)c2cnc(nc2)Nc2ccccc2)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14-23-18(28-25-14)11-15-7-9-26(10-8-15)19(27)16-12-21-20(22-13-16)24-17-5-3-2-4-6-17/h2-6,12-13,15H,7-11H2,1H3,(H,21,22,24)
• InChIKey: JDYFICQSCDRENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-N-phenylpyrimidin-2-amine
• 别名: 5-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}carbonyl)-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.812454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.12489
• LogD (pH = 7.4): 2.1248941
• Log P: 2.1248958
• 摩尔折射率: 106.0788 cm^3
• 极化性: 38.849545 Å^3
• 极化表面积: 97.04 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: 0.45
• LOG S: -2.34
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5