2,4-dimethyl-5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazole

• ChemBase编号: 338105
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: c1(c2n(ccn2)CCC2N(CCC2)C)c(nc(s1)C)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1sc(nc1C)C
• InChI: InChI=1S/C15H22N4S/c1-11-14(20-12(2)17-11)15-16-7-10-19(15)9-6-13-5-4-8-18(13)3/h7,10,13H,4-6,8-9H2,1-3H3
• InChIKey: AHKAWPJAJPEVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazole
• IUPAC传统名: 2,4-dimethyl-5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazol-2-yl}-1,3-thiazole
• 别名: 2,4-dimethyl-5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0290973
• LogD (pH = 7.4): -0.9334604
• Log P: 1.5573246
• 摩尔折射率: 93.1315 cm^3
• 极化性: 32.32288 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.71
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4