2-amino-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 775707
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C17H16N6OS/c18-16-20-9-13(14(22-16)11-4-2-1-3-5-11)15(24)19-8-12-10-23-6-7-25-17(23)21-12/h1-5,9-10H,6-8H2,(H,19,24)(H2,18,20,22)
• InChIKey: UFJMGHIACYCLEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.357257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7561028
• LogD (pH = 7.4): 1.7988225
• Log P: 1.7993954
• 摩尔折射率: 98.5163 cm^3
• 极化性: 37.652412 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.39
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4