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

• ChemBase编号: 642239
• 分子式: C21H28N6OS2
• 平均质量: 444.61662
• 单一同位素质量: 444.17660155
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2nccs2)CCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1CCCCC1c1nccs1)ccs2
• InChI: InChI=1S/C21H28N6OS2/c1-24-7-4-9-25(11-10-24)20(28)18-17(27-12-14-30-21(27)23-18)15-26-8-3-2-5-16(26)19-22-6-13-29-19/h6,12-14,16H,2-5,7-11,15H2,1H3
• InChIKey: KDYPALMQDDCONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-methyl-4-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-1,4-diazepane
• 别名: 6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88149756
• LogD (pH = 7.4): 1.2988416
• Log P: 1.7643255
• 摩尔折射率: 132.3832 cm^3
• 极化性: 45.913483 Å^3
• 极化表面积: 56.98 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.71
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 4