3,5-dichloro-N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide

• ChemBase编号: 721587
• 分子式: C15H16Cl2N4O
• 平均质量: 339.21974
• 单一同位素质量: 338.07011651
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C15H16Cl2N4O/c1-9-12(16)4-11(5-13(9)17)14(22)21(3)8-10-6-19-15(18-2)20-7-10/h4-7H,8H2,1-3H3,(H,18,19,20)
• InChIKey: WECPFFXWHGHXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide
• IUPAC传统名: 3,5-dichloro-N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide
• 别名: 3,5-dichloro-N,4-dimethyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9436164
• LogD (pH = 7.4): 2.945255
• Log P: 2.9452758
• 摩尔折射率: 90.9973 cm^3
• 极化性: 33.19301 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4