1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]urea

• ChemBase编号: 656712
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(nc(cs1)CNC(=O)Nc1cc2c(n(c(c2)C)CCOC)cc1)N(C)C
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C19H25N5O2S/c1-13-9-14-10-15(5-6-17(14)24(13)7-8-26-4)21-18(25)20-11-16-12-27-19(22-16)23(2)3/h5-6,9-10,12H,7-8,11H2,1-4H3,(H2,20,21,25)
• InChIKey: UQUXIBRSYJXIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]urea
• IUPAC传统名: 1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-[1-(2-methoxyethyl)-2-methylindol-5-yl]urea
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-N'-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.312387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.832729
• LogD (pH = 7.4): 2.8331366
• Log P: 2.8331423
• 摩尔折射率: 109.8715 cm^3
• 极化性: 41.62492 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.6
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7