1-(6-fluoropyridin-3-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 658443
• 分子式: C14H18FN5O
• 平均质量: 291.3240232
• 单一同位素质量: 291.14953844
• SMILES: C(=O)(N(Cc1n(ccn1)C)CCC)Nc1cnc(F)cc1
• Canonical SMILES: CCCN(C(=O)Nc1ccc(nc1)F)Cc1nccn1C
• InChI: InChI=1S/C14H18FN5O/c1-3-7-20(10-13-16-6-8-19(13)2)14(21)18-11-4-5-12(15)17-9-11/h4-6,8-9H,3,7,10H2,1-2H3,(H,18,21)
• InChIKey: KIDRHMZARMOOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoropyridin-3-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC传统名: 1-(6-fluoropyridin-3-yl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N'-(6-fluoropyridin-3-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 12.210333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87776434
• LogD (pH = 7.4): 1.4082642
• Log P: 1.4258989
• 摩尔折射率: 79.529 cm^3
• 极化性: 28.858253 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5