1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 645506
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C17H19N5OS/c1-13-11-14(3-4-18-13)20-5-2-6-21(8-7-20)16(23)15-12-22-9-10-24-17(22)19-15/h3-4,9-12H,2,5-8H2,1H3
• InChIKey: QDKKCYUOCBWQTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2589774
• LogD (pH = 7.4): -0.0639986
• Log P: 1.1889907
• 摩尔折射率: 105.8608 cm^3
• 极化性: 34.92107 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.43
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2