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

• ChemBase编号: 336982
• 分子式: C20H28N6OS2
• 平均质量: 432.60592
• 单一同位素质量: 432.17660155
• SMILES: c1(nc2n(c1CNCc1nc(sc1)C(C)C)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CNCc1csc(n1)C(C)C)ccs2
• InChI: InChI=1S/C20H28N6OS2/c1-14(2)18-22-15(13-29-18)11-21-12-16-17(23-20-26(16)9-10-28-20)19(27)25-6-4-5-24(3)7-8-25/h9-10,13-14,21H,4-8,11-12H2,1-3H3
• InChIKey: VDALDHRSAWPRSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4413921
• LogD (pH = 7.4): 1.1935622
• Log P: 1.6938474
• 摩尔折射率: 128.9941 cm^3
• 极化性: 44.716057 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: 0.45
• LOG S: -3.49
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 5