N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 458057
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C20H24N6O/c1-20(2,3)17-10-16(24-25-17)13-26(4)18(27)14-11-21-19(22-12-14)23-15-8-6-5-7-9-15/h5-12H,13H2,1-4H3,(H,24,25)(H,21,22,23)
• InChIKey: YGAAIYNGMQQBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.799942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.345437
• LogD (pH = 7.4): 3.3459957
• Log P: 3.3460045
• 摩尔折射率: 106.4977 cm^3
• 极化性: 39.474895 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.31
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6