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

• ChemBase编号: 591522
• 分子式: C20H28N6OS2
• 平均质量: 432.60592
• 单一同位素质量: 432.17660155
• SMILES: c1(nc2n(c1CNCCc1nc(c(s1)C)C)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CNCCc1sc(c(n1)C)C)ccs2
• InChI: InChI=1S/C20H28N6OS2/c1-14-15(2)29-17(22-14)5-6-21-13-16-18(23-20-26(16)11-12-28-20)19(27)25-8-4-7-24(3)9-10-25/h11-12,21H,4-10,13H2,1-3H3
• InChIKey: VCVDSXCPKJNTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethyl-1,3-thiazol-2-yl)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-(dimethyl-1,3-thiazol-2-yl)ethyl]({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 2-(4,5-dimethyl-1,3-thiazol-2-yl)-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): -3.5250082
• LogD (pH = 7.4): -0.14466539
• Log P: 1.3331988
• 摩尔折射率: 129.5484 cm^3
• 极化性: 44.558887 Å^3
• 极化表面积: 65.77 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.61
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 6