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

• ChemBase编号: 733166
• 分子式: C20H25N7OS
• 平均质量: 411.5238
• 单一同位素质量: 411.18412946
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2ncccn2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1ncccn1)ccs2)N1CCCCC1
• InChI: InChI=1S/C20H25N7OS/c28-18(25-7-2-1-3-8-25)17-16(27-13-14-29-20(27)23-17)15-24-9-11-26(12-10-24)19-21-5-4-6-22-19/h4-6,13-14H,1-3,7-12,15H2
• InChIKey: JCWVUCIKRJCNFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0856553
• LogD (pH = 7.4): 1.6665224
• Log P: 1.6823729
• 摩尔折射率: 125.7333 cm^3
• 极化性: 42.281185 Å^3
• 极化表面积: 69.87 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: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -3.16
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 4