5-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 676592
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14-11-17(24-27-14)18-9-5-6-10-25(18)19(26)15-12-21-20(22-13-15)23-16-7-3-2-4-8-16/h2-4,7-8,11-13,18H,5-6,9-10H2,1H3,(H,21,22,23)
• InChIKey: RPNMFJYPDIBWOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.805306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8988075
• LogD (pH = 7.4): 2.898812
• Log P: 2.8988137
• 摩尔折射率: 102.5957 cm^3
• 极化性: 37.940315 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.73
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4