3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[(4,6-dimethylpyridin-3-yl)methyl]urea

• ChemBase编号: 321993
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(n(c2c1cc(NC(=O)NCc1c(cc(nc1)C)C)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C20H25N5O/c1-5-19-24-17-10-16(7-8-18(17)25(19)6-2)23-20(26)22-12-15-11-21-14(4)9-13(15)3/h7-11H,5-6,12H2,1-4H3,(H2,22,23,26)
• InChIKey: FTFLKMXCSTZBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[(4,6-dimethylpyridin-3-yl)methyl]urea
• IUPAC传统名: 3-(1,2-diethyl-1,3-benzodiazol-5-yl)-1-[(4,6-dimethylpyridin-3-yl)methyl]urea
• 别名: N-(1,2-diethyl-1H-benzimidazol-5-yl)-N'-[(4,6-dimethylpyridin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.002733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5847936
• LogD (pH = 7.4): 2.8932106
• Log P: 2.9430218
• 摩尔折射率: 104.2062 cm^3
• 极化性: 40.091667 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 3.15
• LOG S: -3.15
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5