N-[(3-methylpyridin-2-yl)methyl]-2-(phenylamino)-N-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 721226
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N(Cc1ncccc1C)C(C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1ncccc1C)C
• InChI: InChI=1S/C21H23N5O/c1-15(2)26(14-19-16(3)8-7-11-22-19)20(27)17-12-23-21(24-13-17)25-18-9-5-4-6-10-18/h4-13,15H,14H2,1-3H3,(H,23,24,25)
• InChIKey: PRDZJYNXCDCPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-2-yl)methyl]-2-(phenylamino)-N-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-isopropyl-N-[(3-methylpyridin-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-isopropyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.805717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2845445
• LogD (pH = 7.4): 3.3407454
• Log P: 3.3415167
• 摩尔折射率: 106.1684 cm^3
• 极化性: 39.929176 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.34
• LOG S: -3.39
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6