N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 774524
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cn1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C18H16ClN5O/c1-24(12-13-7-8-16(19)20-9-13)17(25)14-10-21-18(22-11-14)23-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,21,22,23)
• InChIKey: QXHBMKJADYHQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.811521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7974482
• LogD (pH = 7.4): 2.7974603
• Log P: 2.7974622
• 摩尔折射率: 98.3481 cm^3
• 极化性: 36.4239 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.71
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5