3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propyl-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 542930
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C(=O)(Nc1c(CCc2ncccc2)cccc1)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1ccccc1CCc1ccccn1)Cc1nccn1C
• InChI: InChI=1S/C22H27N5O/c1-3-15-27(17-21-24-14-16-26(21)2)22(28)25-20-10-5-4-8-18(20)11-12-19-9-6-7-13-23-19/h4-10,13-14,16H,3,11-12,15,17H2,1-2H3,(H,25,28)
• InChIKey: DODQUGYCJJJNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propyl-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[(1-methylimidazol-2-yl)methyl]-3-propyl-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-N'-[2-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Log P: 3.299545
• 摩尔折射率: 112.2123 cm^3
• 极化性: 42.260544 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.439588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.427163
• LogD (pH = 7.4): 3.2756398

Provided by Chembridge

• Log P: 2.82
• LOG S: -3.06
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1