N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 759131
• 分子式: C12H11N5O3S
• 平均质量: 305.31244
• 单一同位素质量: 305.05826024
• SMILES: c12n(cc(n1)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)cc(s2)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1nc2n(c1)cc(s2)C
• InChI: InChI=1S/C12H11N5O3S/c1-6-4-17-5-7(14-12(17)21-6)3-13-10(19)8-2-9(18)16-11(20)15-8/h2,4-5H,3H2,1H3,(H,13,19)(H2,15,16,18,20)
• InChIKey: TUURGFCNSWFUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.818024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5623737
• LogD (pH = 7.4): -0.5555079
• Log P: -0.5391203
• 摩尔折射率: 86.5946 cm^3
• 极化性: 27.636965 Å^3
• 极化表面积: 104.6 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: 3
• Log P: 0.59
• LOG S: -1.93
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 3