{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[4-(1H-pyrazol-1-yl)butan-2-yl]amine

• ChemBase编号: 830115
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c1(nc2n(c1CNC(CCn1nccc1)C)ccs2)C(=O)N1CCCCC1
• Canonical SMILES: CC(CCn1cccn1)NCc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H26N6OS/c1-15(6-11-24-10-5-7-21-24)20-14-16-17(22-19-25(16)12-13-27-19)18(26)23-8-3-2-4-9-23/h5,7,10,12-13,15,20H,2-4,6,8-9,11,14H2,1H3
• InChIKey: XFXZWTPLKFOGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[4-(1H-pyrazol-1-yl)butan-2-yl]amine
• IUPAC传统名: {[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[4-(pyrazol-1-yl)butan-2-yl]amine
• 别名: N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4-(1H-pyrazol-1-yl)-2-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3713316
• LogD (pH = 7.4): 0.25892344
• Log P: 1.5119252
• 摩尔折射率: 129.5563 cm^3
• 极化性: 40.37239 Å^3
• 极化表面积: 67.46 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: 1.24
• LOG S: -3.95
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7