3-(2,6-dimethoxypyridin-3-yl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase编号: 417389
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(c(NC(=O)NC(Cc2nccnc2)C)ccc1OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C15H19N5O3/c1-10(8-11-9-16-6-7-17-11)18-15(21)19-12-4-5-13(22-2)20-14(12)23-3/h4-7,9-10H,8H2,1-3H3,(H2,18,19,21)
• InChIKey: DGNVZQNKNUUPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxypyridin-3-yl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-(2,6-dimethoxypyridin-3-yl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• 别名: N-(2,6-dimethoxypyridin-3-yl)-N'-(1-methyl-2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.383595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.78115994
• LogD (pH = 7.4): 0.7811317
• Log P: 0.7811747
• 摩尔折射率: 84.7857 cm^3
• 极化性: 32.02629 Å^3
• 极化表面积: 98.26 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: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.34
• 极化表面积: 98.26 Å^2
• 可自由旋转的化学键: 6