N-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 743697
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H21N5O3/c26-19(17-13-28-18(24-17)14-27-16-5-2-1-3-6-16)25-11-7-15(8-12-25)23-20-21-9-4-10-22-20/h1-6,9-10,13,15H,7-8,11-12,14H2,(H,21,22,23)
• InChIKey: ZGKOTWBNVSVLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: N-(1-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2736415
• LogD (pH = 7.4): 1.2768435
• Log P: 1.2768846
• 摩尔折射率: 103.9951 cm^3
• 极化性: 38.72285 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.39
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6