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

• ChemBase编号: 754597
• 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)NCCCc1ncccc1)C
• Canonical SMILES: O=C(Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N6O2/c1-24(2)16-13-18-17(25(3)20(28)26(18)4)12-15(16)23-19(27)22-11-7-9-14-8-5-6-10-21-14/h5-6,8,10,12-13H,7,9,11H2,1-4H3,(H2,22,23,27)
• InChIKey: JVGSFQNLKBHBIC-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-[3-(pyridin-2-yl)propyl]urea
• IUPAC传统名: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1-[3-(pyridin-2-yl)propyl]urea
• 别名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-N'-(3-pyridin-2-ylpropyl)urea

理论计算性质

JChem

• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.141091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5375112
• LogD (pH = 7.4): 1.5846019
• Log P: 1.5852394
• 摩尔折射率: 110.4795 cm^3
• 极化性: 40.66753 Å^3

Provided by Chembridge

• 极化表面积: 84.19 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.4