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

• ChemBase编号: 639979
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: C(=O)(NC(C1CC1)c1nccc(c1)C)Nc1cnc(F)cc1
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)Nc1ccc(nc1)F
• InChI: InChI=1S/C16H17FN4O/c1-10-6-7-18-13(8-10)15(11-2-3-11)21-16(22)20-12-4-5-14(17)19-9-12/h4-9,11,15H,2-3H2,1H3,(H2,20,21,22)
• InChIKey: JXDIWAVKHKJXSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4385674
• LogD (pH = 7.4): 2.5132222
• Log P: 2.5142744
• 摩尔折射率: 82.2306 cm^3
• 极化性: 30.386202 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -1.89
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4