N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 327688
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C13H14N6O2S/c1-8-6-10(20)18-12(16-8)15-3-2-14-11(21)9-7-19-4-5-22-13(19)17-9/h4-7H,2-3H2,1H3,(H,14,21)(H2,15,16,18,20)
• InChIKey: ZSKPSTBBIOSUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2444528
• LogD (pH = 7.4): -0.2317497
• Log P: -0.22388823
• 摩尔折射率: 93.8887 cm^3
• 极化性: 29.950243 Å^3
• 极化表面积: 99.89 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: 3
• Log P: 0.91
• LOG S: -2.3
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5