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

• ChemBase编号: 580053
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1c2c(cncc2)ccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H25N5OS/c1-26(15-18-7-5-6-17-14-24-9-8-19(17)18)16-20-21(25-23-28(20)12-13-30-23)22(29)27-10-3-2-4-11-27/h5-9,12-14H,2-4,10-11,15-16H2,1H3
• InChIKey: MPTPBBRFBYLORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: (5-isoquinolinylmethyl)methyl{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47428408
• LogD (pH = 7.4): 2.2401361
• Log P: 2.685135
• 摩尔折射率: 131.4803 cm^3
• 极化性: 46.537823 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.47
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5