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

• ChemBase编号: 788853
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)Nc1cnc(F)cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)Nc1ccc(nc1)F)C)C
• InChI: InChI=1S/C16H19FN4O/c1-11-6-7-18-14(8-11)9-12(2)21(3)16(22)20-13-4-5-15(17)19-10-13/h4-8,10,12H,9H2,1-3H3,(H,20,22)
• InChIKey: CUZSNSDDLRRQQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.246929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2017505
• LogD (pH = 7.4): 2.3958006
• Log P: 2.3990047
• 摩尔折射率: 84.5582 cm^3
• 极化性: 31.105927 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.74
• LOG S: -1.59
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4