(1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 843207
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(n2c(nc1c1ccc(cc1)C)scc2)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1c(nc2n1ccs2)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N4S/c1-13-2-4-15(5-3-13)17-16(22-8-9-23-18(22)20-17)12-21-7-6-14(10-19)11-21/h2-5,8-9,14H,6-7,10-12,19H2,1H3
• InChIKey: CSHRMTVCQGZKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.890873
• LogD (pH = 7.4): -0.72241837
• Log P: 2.4699123
• 摩尔折射率: 107.238 cm^3
• 极化性: 38.08212 Å^3
• 极化表面积: 46.56 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: 1
• Log P: 3.54
• LOG S: -3.6
• 极化表面积: 46.56 Å^2
• 可自由旋转的化学键: 4