5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 679479
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C2N(C(=O)c3cnc(nc3)Nc3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-13-18(14(2)27-24-13)17-9-6-10-25(17)19(26)15-11-21-20(22-12-15)23-16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10H2,1-2H3,(H,21,22,23)
• InChIKey: HMDKKDNFGBWYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.806327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3519087
• LogD (pH = 7.4): 2.351952
• Log P: 2.3519542
• 摩尔折射率: 103.0333 cm^3
• 极化性: 37.861496 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: 0.93
• LOG S: -2.64
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4