5-chloro-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(methylamino)benzamide

• ChemBase编号: 631967
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(ccc(c1)Cl)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)NCCn1c(C)cc(nc1=O)C)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-10-8-11(2)21(16(23)20-10)7-6-19-15(22)13-9-12(17)4-5-14(13)18-3/h4-5,8-9,18H,6-7H2,1-3H3,(H,19,22)
• InChIKey: RCXPYUMVPQFZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(methylamino)benzamide
• IUPAC传统名: 5-chloro-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(methylamino)benzamide
• 别名: 5-chloro-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-(methylamino)benzamide

理论计算性质

JChem

• Acid pKa: 14.882925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6378771
• LogD (pH = 7.4): 1.6382724
• Log P: 1.6382775
• 摩尔折射率: 93.3338 cm^3
• 极化性: 33.74123 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.4
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5