N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 462355
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-13-7-17(28-25-13)8-14-11-27-12-18(14)24-19(26)15-9-21-20(22-10-15)23-16-5-3-2-4-6-16/h2-7,9-10,14,18H,8,11-12H2,1H3,(H,24,26)(H,21,22,23)/t14-,18+/m1/s1
• InChIKey: BHZXLFIVLZLLHB-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.763747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4616847
• LogD (pH = 7.4): 1.4616934
• Log P: 1.4616954
• 摩尔折射率: 103.9171 cm^3
• 极化性: 38.657707 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6