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

• ChemBase编号: 351652
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: c1(nc2n(c1CNCCc1c(OC)cccc1)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COc1ccccc1CCNCc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H29N5O2S/c1-25-10-5-11-26(13-12-25)21(28)20-18(27-14-15-30-22(27)24-20)16-23-9-8-17-6-3-4-7-19(17)29-2/h3-4,6-7,14-15,23H,5,8-13,16H2,1-2H3
• InChIKey: KQTLVHUVCHKGEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2439544
• LogD (pH = 7.4): 0.12075936
• Log P: 1.7179859
• 摩尔折射率: 131.884 cm^3
• 极化性: 45.751877 Å^3
• 极化表面积: 62.11 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.2
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6