N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 763817
• 分子式: C13H15N5O3S
• 平均质量: 321.3549
• 单一同位素质量: 321.08956037
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc2n(c1)CCS2)C
• Canonical SMILES: O=c1cc(C(=O)NCc2nc3n(c2)CCS3)n(c(=O)n1C)C
• InChI: InChI=1S/C13H15N5O3S/c1-16-9(5-10(19)17(2)13(16)21)11(20)14-6-8-7-18-3-4-22-12(18)15-8/h5,7H,3-4,6H2,1-2H3,(H,14,20)
• InChIKey: GLAIZEKLNHSDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.470177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6132085
• LogD (pH = 7.4): -0.5717281
• Log P: -0.5711711
• 摩尔折射率: 82.1952 cm^3
• 极化性: 30.59631 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -0.76
• LOG S: -2.2
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 3