1-(2,6-dimethylpyridin-4-yl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine

• ChemBase编号: 344810
• 分子式: C23H30N6OS
• 平均质量: 438.5889
• 单一同位素质量: 438.22018061
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2cc(nc(c2)C)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1cc(C)nc(c1)C)ccs2)N1CCCCC1
• InChI: InChI=1S/C23H30N6OS/c1-17-14-19(15-18(2)24-17)27-10-8-26(9-11-27)16-20-21(25-23-29(20)12-13-31-23)22(30)28-6-4-3-5-7-28/h12-15H,3-11,16H2,1-2H3
• InChIKey: FPDPMVKGFYGHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• 别名: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79307866
• LogD (pH = 7.4): 0.32756302
• Log P: 1.9721652
• 摩尔折射率: 136.1491 cm^3
• 极化性: 46.66896 Å^3
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.6
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 4