N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 546738
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c12=NCCn1c(cs2)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H16N6OS/c24-15(19-10-14-11-25-17-18-6-7-23(14)17)12-8-20-16(21-9-12)22-13-4-2-1-3-5-13/h1-5,8-9,11H,6-7,10H2,(H,19,24)(H,20,21,22)
• InChIKey: VVBURDOOXNLWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.751533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7544815
• LogD (pH = 7.4): 1.2925334
• Log P: 1.3064682
• 摩尔折射率: 99.4421 cm^3
• 极化性: 36.424976 Å^3
• 极化表面积: 82.51 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.35
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5