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

• ChemBase编号: 635128
• 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)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N5O2/c1-2-16-12-17(26-22-16)18(25)24-11-6-15(13-24)14-4-9-23(10-5-14)19-20-7-3-8-21-19/h3,7-8,12,14-15H,2,4-6,9-11,13H2,1H3
• InChIKey: GKXCVMHLSWCXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(3-ethyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(4-{1-[(3-ethyl-5-isoxazolyl)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): 1.7772955
• LogD (pH = 7.4): 1.7795199
• Log P: 1.7795484
• 摩尔折射率: 100.2636 cm^3
• 极化性: 36.853905 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: 1.52
• LOG S: -5.06
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3