5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 704278
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-13-10-17(26-23-13)16-8-5-9-24(16)18(25)14-11-20-19(21-12-14)22-15-6-3-2-4-7-15/h2-4,6-7,10-12,16H,5,8-9H2,1H3,(H,20,21,22)
• InChIKey: VSYSZZFZFMYVEQ-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]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.804976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0723846
• LogD (pH = 7.4): 2.0723922
• Log P: 2.0723941
• 摩尔折射率: 97.7611 cm^3
• 极化性: 36.10178 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 0.47
• LOG S: -2.15
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4