5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 789837
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H17N5O2/c1-12-9-16(25-22-12)15-3-2-8-23(15)18(24)14-10-20-17(21-11-14)13-4-6-19-7-5-13/h4-7,9-11,15H,2-3,8H2,1H3
• InChIKey: MDVZVLXTCJOICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-{[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1123837
• LogD (pH = 7.4): 1.1143044
• Log P: 1.114329
• 摩尔折射率: 102.5831 cm^3
• 极化性: 34.745754 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.61
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3