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

• ChemBase编号: 680782
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2CC(C3CCN(c4ncccn4)CC3)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N5O2/c1-13-16(25-12-21-13)17(24)23-10-5-15(11-23)14-3-8-22(9-4-14)18-19-6-2-7-20-18/h2,6-7,12,14-15H,3-5,8-11H2,1H3
• InChIKey: QAAUDFIEJQAKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(4-{1-[(4-methyl-1,3-oxazol-5-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): 0.6541063
• LogD (pH = 7.4): 0.6563301
• Log P: 0.65635854
• 摩尔折射率: 94.9041 cm^3
• 极化性: 35.019615 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -4.21
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3