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

• ChemBase编号: 712576
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)c2cnc(nc2)Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-13(2)17-24-18(28-25-17)16-9-6-10-26(16)19(27)14-11-21-20(22-12-14)23-15-7-4-3-5-8-15/h3-5,7-8,11-13,16H,6,9-10H2,1-2H3,(H,21,22,23)/t16-/m0/s1
• InChIKey: KHDRECDPOZLIPK-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.803851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1349769
• LogD (pH = 7.4): 3.1349804
• Log P: 3.134982
• 摩尔折射率: 105.6941 cm^3
• 极化性: 38.92364 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: 0.58
• LOG S: -2.45
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5