N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 354021
• 分子式: C12H16N6O3S
• 平均质量: 324.35884
• 单一同位素质量: 324.1004594
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCc1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C12H16N6O3S/c1-17-7(6-9(19)18(2)12(17)21)10(20)14-5-3-4-8-15-16-11(13)22-8/h6H,3-5H2,1-2H3,(H2,13,16)(H,14,20)
• InChIKey: PMTAZGALPGLXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.995753
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4098995
• LogD (pH = 7.4): -1.4098954
• Log P: -1.4098953
• 摩尔折射率: 82.6858 cm^3
• 极化性: 29.672205 Å^3
• 极化表面积: 121.52 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: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.33
• 极化表面积: 124.9 Å^2
• 可自由旋转的化学键: 5