3-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}amino)-N,N,2-trimethylbenzamide

• ChemBase编号: 690086
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c(c(C(=O)N(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N(C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H25N5O3/c1-12-11-13(2)24(19(27)21-12)10-9-20-18(26)22-16-8-6-7-15(14(16)3)17(25)23(4)5/h6-8,11H,9-10H2,1-5H3,(H2,20,22,26)
• InChIKey: JDPOCPZWCRWRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}amino)-N,N,2-trimethylbenzamide
• IUPAC传统名: 3-({[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]carbamoyl}amino)-N,N,2-trimethylbenzamide
• 别名: 3-[({[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}carbonyl)amino]-N,N,2-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.429555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7763927
• LogD (pH = 7.4): 0.77639264
• Log P: 0.776393
• 摩尔折射率: 106.7095 cm^3
• 极化性: 38.514664 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -0.19
• LOG S: -3.06
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5