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

• ChemBase编号: 514329
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)Nc1c(nc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-12-11-13(2)21-14(3)18(12)24-19(25)20-10-6-9-17-22-15-7-4-5-8-16(15)23-17/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,22,23)(H2,20,24,25)
• InChIKey: GHYVKIDMJFROQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.793895
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8778987
• LogD (pH = 7.4): 2.1863837
• Log P: 2.2691476
• 摩尔折射率: 98.8662 cm^3
• 极化性: 38.337727 Å^3
• 极化表面积: 82.7 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: 3.36
• LOG S: -4.53
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5