N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 504355
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H16N6OS/c18-10-12-2-1-5-19-15(12)22-6-3-13(4-7-22)20-16(24)14-11-23-8-9-25-17(23)21-14/h1-2,5,8-9,11,13H,3-4,6-7H2,(H,20,24)
• InChIKey: HSVOLCDUUHHKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.358625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4032649
• LogD (pH = 7.4): 1.404213
• Log P: 1.4042251
• 摩尔折射率: 106.9433 cm^3
• 极化性: 35.02009 Å^3
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.11
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 3