1,3-dimethyl-5-[({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 436993
• 分子式: C21H24N6O2S
• 平均质量: 424.51926
• 单一同位素质量: 424.16814504
• SMILES: c1(nc2n(c1CNCc1cc3n(c(=O)n(c3cc1)C)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1ccc3c(c1)n(C)c(=O)n3C)ccs2)N1CCCC1
• InChI: InChI=1S/C21H24N6O2S/c1-24-15-6-5-14(11-16(15)25(2)21(24)29)12-22-13-17-18(19(28)26-7-3-4-8-26)23-20-27(17)9-10-30-20/h5-6,9-11,22H,3-4,7-8,12-13H2,1-2H3
• InChIKey: VIQQHRMBMBQGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-[({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)methyl]-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-[({[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)methyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79705787
• LogD (pH = 7.4): 0.8864403
• Log P: 1.3478763
• 摩尔折射率: 127.4599 cm^3
• 极化性: 43.40456 Å^3
• 极化表面积: 73.19 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -5.13
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 5