3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-1-[1-(pyridin-4-yl)propan-2-yl]urea

• ChemBase编号: 435640
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)NC(Cc1ccncc1)C)C
• Canonical SMILES: CC(Cc1ccncc1)NC(=O)Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C20H26N6O2/c1-13(10-14-6-8-21-9-7-14)22-19(27)23-15-11-17-18(12-16(15)24(2)3)26(5)20(28)25(17)4/h6-9,11-13H,10H2,1-5H3,(H2,22,23,27)
• InChIKey: KGYSBFZXWHIEBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.118637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5667754
• LogD (pH = 7.4): 1.68159
• Log P: 1.6833298
• 摩尔折射率: 110.7211 cm^3
• 极化性: 40.666714 Å^3
• 极化表面积: 80.81 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: 1.93
• LOG S: -2.34
• 极化表面积: 84.19 Å^2
• 可自由旋转的化学键: 5