2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]acetamide

• ChemBase编号: 566589
• 分子式: C12H16N6O2S2
• 平均质量: 340.42444
• 单一同位素质量: 340.07761578
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CSc1sc(nn1)N
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C12H16N6O2S2/c1-7-5-8(2)18(11(20)15-7)4-3-14-9(19)6-21-12-17-16-10(13)22-12/h5H,3-4,6H2,1-2H3,(H2,13,16)(H,14,19)
• InChIKey: CDXXXNXPTXXUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.224695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6366433
• LogD (pH = 7.4): -0.6366416
• Log P: -0.63664156
• 摩尔折射率: 89.0483 cm^3
• 极化性: 32.194263 Å^3
• 极化表面积: 113.57 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: 2
• Log P: -0.74
• LOG S: -2.36
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 6