3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 781193
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc(c2nnc([nH]2)CC)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23N7O2/c1-4-16-23-17(25-24-16)14-6-5-7-15(11-14)22-18(27)20-8-9-26-13(3)10-12(2)21-19(26)28/h5-7,10-11H,4,8-9H2,1-3H3,(H2,20,22,27)(H,23,24,25)
• InChIKey: ZPADLXXRQIBHNO-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]-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.398038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.73331755
• LogD (pH = 7.4): 0.7340304
• Log P: 0.73442835
• 摩尔折射率: 120.1367 cm^3
• 极化性: 40.02369 Å^3
• 极化表面积: 115.37 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: 3
• Log P: 0.06
• LOG S: -3.34
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 6