N-ethyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 692266
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-2-20-19-21-11-14(12-22-19)18(26)25-10-6-9-15(25)17-23-16(24-27-17)13-7-4-3-5-8-13/h3-5,7-8,11-12,15H,2,6,9-10H2,1H3,(H,20,21,22)
• InChIKey: YZARYQMMVASNDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.312285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3995767
• LogD (pH = 7.4): 2.3996613
• Log P: 2.3996625
• 摩尔折射率: 113.7356 cm^3
• 极化性: 37.83443 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.75
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5