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

• ChemBase编号: 503385
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(c(n2c(n1)scc2)CN1CC(C(=O)c2cnccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC(C1)C(=O)c1cccnc1)ccs2)N1CCCC1
• InChI: InChI=1S/C22H25N5O2S/c28-20(16-5-3-7-23-13-16)17-6-4-8-25(14-17)15-18-19(21(29)26-9-1-2-10-26)24-22-27(18)11-12-30-22/h3,5,7,11-13,17H,1-2,4,6,8-10,14-15H2
• InChIKey: AULDOMIWXQFZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 3-(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carbonyl)pyridine
• 别名: 3-pyridinyl(1-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.947782
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3436775
• LogD (pH = 7.4): 1.4411917
• Log P: 1.5098736
• 摩尔折射率: 127.8615 cm^3
• 极化性: 43.91486 Å^3
• 极化表面积: 70.81 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.78
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 5