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

• ChemBase编号: 601926
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)NCCc1c(ncs1)C)C
• Canonical SMILES: O=C(Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C)NCCc1scnc1C
• InChI: InChI=1S/C18H24N6O2S/c1-11-16(27-10-20-11)6-7-19-17(25)21-12-8-14-15(9-13(12)22(2)3)24(5)18(26)23(14)4/h8-10H,6-7H2,1-5H3,(H2,19,21,25)
• InChIKey: KGBVTXMXJSNHTB-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-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
• IUPAC传统名: 3-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
• 别名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-N'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.139142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4063522
• LogD (pH = 7.4): 1.4070203
• Log P: 1.4070296
• 摩尔折射率: 108.1536 cm^3
• 极化性: 39.307293 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: 1.75
• LOG S: -3.53
• 极化表面积: 84.19 Å^2
• 可自由旋转的化学键: 5