1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(2,6-dimethoxypyridin-3-yl)urea

• ChemBase编号: 747061
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(c(NC(=O)NC(C2CC2)c2nccc(c2)C)ccc1OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C18H22N4O3/c1-11-8-9-19-14(10-11)16(12-4-5-12)22-18(23)20-13-6-7-15(24-2)21-17(13)25-3/h6-10,12,16H,4-5H2,1-3H3,(H2,20,22,23)
• InChIKey: PUEIHDOSSNIIHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.359431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.775497
• LogD (pH = 7.4): 2.8501217
• Log P: 2.8512144
• 摩尔折射率: 94.5529 cm^3
• 极化性: 35.764107 Å^3
• 极化表面积: 85.37 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: 2
• Log P: 2.39
• LOG S: -2.44
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6