5-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide

• ChemBase编号: 507136
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCc1nc(cc(n1)C)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H25N5O3/c1-12-10-13(2)22-17(21-12)8-9-20-19(26)23-14-6-7-16(27-5)15(11-14)18(25)24(3)4/h6-7,10-11H,8-9H2,1-5H3,(H2,20,23,26)
• InChIKey: ZBSCIMWWTIMBEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• IUPAC传统名: 5-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• 别名: 5-[({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}carbonyl)amino]-2-methoxy-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.828092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1783897
• LogD (pH = 7.4): 1.1791424
• Log P: 1.1791521
• 摩尔折射率: 104.4994 cm^3
• 极化性: 38.58186 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.46
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6