1-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-[3-(1H-imidazol-1-yl)propyl]urea

• ChemBase编号: 569390
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c([nH]c(=O)cc1C)C)NC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Nc1c(C)cc(=O)[nH]c1C)NCCCn1ccnc1
• InChI: InChI=1S/C14H19N5O2/c1-10-8-12(20)17-11(2)13(10)18-14(21)16-4-3-6-19-7-5-15-9-19/h5,7-9H,3-4,6H2,1-2H3,(H,17,20)(H2,16,18,21)
• InChIKey: GSEQDJGABFRSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-[3-(1H-imidazol-1-yl)propyl]urea
• IUPAC传统名: 1-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-3-[3-(imidazol-1-yl)propyl]urea
• 别名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-N'-[3-(1H-imidazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.038007
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4308721
• LogD (pH = 7.4): -0.9667887
• Log P: -0.8980348
• 摩尔折射率: 81.5193 cm^3
• 极化性: 29.773445 Å^3
• 极化表面积: 88.05 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: 3
• Log P: -0.11
• LOG S: -2.53
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5