1-[(5-methylpyrazin-2-yl)methyl]-3-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 601829
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c(nc(cc1C)C)C)NC(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)Nc1c(C)cc(nc1C)C
• InChI: InChI=1S/C15H19N5O/c1-9-5-10(2)19-12(4)14(9)20-15(21)18-8-13-7-16-11(3)6-17-13/h5-7H,8H2,1-4H3,(H2,18,20,21)
• InChIKey: RQEKBFIJPBQTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylpyrazin-2-yl)methyl]-3-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 1-[(5-methylpyrazin-2-yl)methyl]-3-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• 极化性: 30.311298 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.808624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9920685
• LogD (pH = 7.4): 0.08288568
• Log P: 0.16154633
• 摩尔折射率: 80.9298 cm^3

Provided by Chembridge

• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.36