1-(6-fluoropyridin-3-yl)-3-methyl-3-(1-methylpyrrolidin-3-yl)urea

• ChemBase编号: 728370
• 分子式: C12H17FN4O
• 平均质量: 252.2879832
• 单一同位素质量: 252.1386394
• SMILES: C(=O)(N(C1CN(CC1)C)C)Nc1cnc(F)cc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)Nc1ccc(nc1)F)C
• InChI: InChI=1S/C12H17FN4O/c1-16-6-5-10(8-16)17(2)12(18)15-9-3-4-11(13)14-7-9/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,18)
• InChIKey: GBRNMCUHLQKLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoropyridin-3-yl)-3-methyl-3-(1-methylpyrrolidin-3-yl)urea
• IUPAC传统名: 1-(6-fluoropyridin-3-yl)-3-methyl-3-(1-methylpyrrolidin-3-yl)urea
• 别名: N'-(6-fluoropyridin-3-yl)-N-methyl-N-(1-methylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.241462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1131673
• LogD (pH = 7.4): -0.34179267
• Log P: 0.61056936
• 摩尔折射率: 69.051 cm^3
• 极化性: 25.159737 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.41
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2