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

• ChemBase编号: 679718
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: C(=O)(Nc1c(nc(cc1)Cl)C)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1ccc(nc1C)Cl)Cc1nccn1C
• InChI: InChI=1S/C15H20ClN5O/c1-4-8-21(10-14-17-7-9-20(14)3)15(22)19-12-5-6-13(16)18-11(12)2/h5-7,9H,4,8,10H2,1-3H3,(H,19,22)
• InChIKey: FFKHNJJKMMWENE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.25955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.296706
• LogD (pH = 7.4): 1.827224
• Log P: 1.8448583
• 摩尔折射率: 88.7555 cm^3
• 极化性: 32.864594 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: 2.31
• LOG S: -3.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5