1-[3-(1H-imidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 485749
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C21H26N6O/c1-16-12-17(2)24-18(3)20(16)25-21(28)27(14-19-6-4-7-22-13-19)10-5-9-26-11-8-23-15-26/h4,6-8,11-13,15H,5,9-10,14H2,1-3H3,(H,25,28)
• InChIKey: AGRHQLZCHVUYSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.679128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40112132
• LogD (pH = 7.4): 1.2087302
• Log P: 1.3569394
• 摩尔折射率: 110.72 cm^3
• 极化性: 41.364464 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7