3-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 442352
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Nc1c(nc(cc1C)C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(nc1C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H23N5O2/c1-11-8-12(2)21-13(3)17(11)22-18(25)20-10-14-6-7-15-16(9-14)24(5)19(26)23(15)4/h6-9H,10H2,1-5H3,(H2,20,22,25)
• InChIKey: KMGMJZBTIHAKII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.817072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4926007
• LogD (pH = 7.4): 1.5675488
• Log P: 1.6462115
• 摩尔折射率: 101.3429 cm^3
• 极化性: 37.453934 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.95
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 3