3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-(1-methyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 690653
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1cc2n(cnc2cc1)C)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)Nc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C17H21N5OS/c1-10(16-11(2)24-12(3)19-16)22(5)17(23)20-13-6-7-14-15(8-13)21(4)9-18-14/h6-10H,1-5H3,(H,20,23)
• InChIKey: FJFDKQPDNCTDMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.921626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3078835
• LogD (pH = 7.4): 2.6300247
• Log P: 2.6371245
• 摩尔折射率: 96.488 cm^3
• 极化性: 36.98807 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3