N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 639104
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 352.13175953
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCSc1n(c(nn1)C)CC)C
• Canonical SMILES: CCn1c(SCCNC(=O)c2cc(=O)n(c(=O)n2C)C)nnc1C
• InChI: InChI=1S/C14H20N6O3S/c1-5-20-9(2)16-17-13(20)24-7-6-15-12(22)10-8-11(21)19(4)14(23)18(10)3/h8H,5-7H2,1-4H3,(H,15,22)
• InChIKey: QNKZONDSWQIYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.788644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8849018
• LogD (pH = 7.4): -0.88445497
• Log P: -0.88444924
• 摩尔折射率: 93.5683 cm^3
• 极化性: 34.06078 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.21
• 极化表面积: 103.81 Å^2
• 可自由旋转的化学键: 6