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

• ChemBase编号: 351606
• 分子式: C23H26N6OS
• 平均质量: 434.55714
• 单一同位素质量: 434.18888048
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1ccc(n2nccc2)cc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H26N6OS/c1-26(16-18-6-8-19(9-7-18)29-13-5-10-24-29)17-20-21(25-23-28(20)14-15-31-23)22(30)27-11-3-2-4-12-27/h5-10,13-15H,2-4,11-12,16-17H2,1H3
• InChIKey: PAFGWEJUASUKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1830509
• LogD (pH = 7.4): 2.7371087
• Log P: 2.999149
• 摩尔折射率: 135.5487 cm^3
• 极化性: 47.006355 Å^3
• 极化表面积: 58.67 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: 0
• Log P: 2.62
• LOG S: -4.16
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6