1,3-dimethyl-2,6-dioxo-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 839524
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCc1nc(sc1)c1ncccn1)C
• Canonical SMILES: O=c1cc(C(=O)NCCc2csc(n2)c2ncccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H16N6O3S/c1-21-11(8-12(23)22(2)16(21)25)14(24)19-7-4-10-9-26-15(20-10)13-17-5-3-6-18-13/h3,5-6,8-9H,4,7H2,1-2H3,(H,19,24)
• InChIKey: AKVVKTPRUAKODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.507697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3557548
• LogD (pH = 7.4): 0.3557549
• Log P: 0.35575497
• 摩尔折射率: 115.8259 cm^3
• 极化性: 35.322277 Å^3
• 极化表面积: 108.39 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.33
• 极化表面积: 111.77 Å^2
• 可自由旋转的化学键: 5