2-{4-[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 852563
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2CC(C3CCN(c4ncccn4)CC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N5O2/c1-2-16-17(22-13-26-16)18(25)24-11-6-15(12-24)14-4-9-23(10-5-14)19-20-7-3-8-21-19/h3,7-8,13-15H,2,4-6,9-12H2,1H3
• InChIKey: SNMQWABJEHVCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(4-{1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7106692
• LogD (pH = 7.4): 1.7128929
• Log P: 1.7129213
• 摩尔折射率: 99.7368 cm^3
• 极化性: 36.85335 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 1.1
• LOG S: -4.3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3