ethyl(pyridin-4-ylmethyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 459722
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1ccncc1)CC)C(=O)N1CCCC1
• Canonical SMILES: CCN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C19H23N5OS/c1-2-22(13-15-5-7-20-8-6-15)14-16-17(18(25)23-9-3-4-10-23)21-19-24(16)11-12-26-19/h5-8,11-12H,2-4,9-10,13-14H2,1H3
• InChIKey: WYZWMJUIQNSLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(pyridin-4-ylmethyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl(pyridin-4-ylmethyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-(4-pyridinylmethyl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0080293175
• LogD (pH = 7.4): 1.4281286
• Log P: 1.6078975
• 摩尔折射率: 115.1777 cm^3
• 极化性: 39.042892 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.26
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5