1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 645272
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c2c(n(c1)CCC)ccc(c2)NC(=O)NCCNc1c(cncc1)C
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H24N6O/c1-3-10-25-13-23-17-11-15(4-5-18(17)25)24-19(26)22-9-8-21-16-6-7-20-12-14(16)2/h4-7,11-13H,3,8-10H2,1-2H3,(H,20,21)(H2,22,24,26)
• InChIKey: PKPPKOWNAFKWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(1-propyl-1,3-benzodiazol-5-yl)urea
• 别名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-N'-(1-propyl-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.026086
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7964478
• LogD (pH = 7.4): 1.1228546
• Log P: 2.0605993
• 摩尔折射率: 104.7413 cm^3
• 极化性: 39.541374 Å^3
• 极化表面积: 83.87 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: 3
• 质子供体: 3
• Log P: 2.72
• LOG S: -4.09
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7