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

• ChemBase编号: 316797
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n[nH]c(c1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1cc([nH]n1)C)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H24N6OS/c1-13-10-14(21-20-13)11-22(2)12-15-16(19-18-24(15)8-9-26-18)17(25)23-6-4-3-5-7-23/h8-10H,3-7,11-12H2,1-2H3,(H,20,21)
• InChIKey: ANNCBRWDKSOMDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.48528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0353338
• LogD (pH = 7.4): 1.4882469
• Log P: 1.4985478
• 摩尔折射率: 115.5019 cm^3
• 极化性: 38.535954 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.7
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5