N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 850684
• 分子式: C9H10N6O3S
• 平均质量: 282.2791
• 单一同位素质量: 282.05350921
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H10N6O3S/c10-8-15-14-5(19-8)1-2-11-6(16)4-3-12-9(18)13-7(4)17/h3H,1-2H2,(H2,10,15)(H,11,16)(H2,12,13,17,18)
• InChIKey: CPBBBSBSRYOTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.974769
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.1864398
• LogD (pH = 7.4): -2.1975706
• Log P: -2.186292
• 摩尔折射率: 66.9064 cm^3
• 极化性: 24.241028 Å^3
• 极化表面积: 139.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.96
• LOG S: -0.9
• 极化表面积: 146.62 Å^2
• 可自由旋转的化学键: 4