2-(3-methyl-1,2-oxazol-5-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 571259
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)Cc1onc(c1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-11-17(26-22-14)12-18(25)24-10-5-16(13-24)15-3-8-23(9-4-15)19-20-6-2-7-21-19/h2,6-7,11,15-16H,3-5,8-10,12-13H2,1H3
• InChIKey: MBTXAIISOGLOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethanone
• 别名: 2-(4-{1-[(3-methyl-5-isoxazolyl)acetyl]-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): 1.056921
• LogD (pH = 7.4): 1.0591495
• Log P: 1.059178
• 摩尔折射率: 99.6881 cm^3
• 极化性: 37.053562 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: 2.39
• LOG S: -4.3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4