4-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 667857
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c12nc(cn1CCS2)CNc1cc(C(=O)NCc2cnccc2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)NCc1cn2c(n1)SCC2)NCc1cccnc1
• InChI: InChI=1S/C18H18N6OS/c25-17(22-10-13-2-1-4-19-9-13)16-8-14(3-5-20-16)21-11-15-12-24-6-7-26-18(24)23-15/h1-5,8-9,12H,6-7,10-11H2,(H,20,21)(H,22,25)
• InChIKey: YXOSRXJTEHGPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.50216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80071
• LogD (pH = 7.4): 0.9851494
• Log P: 0.98772675
• 摩尔折射率: 102.562 cm^3
• 极化性: 38.13873 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.16
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6