2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 451640
• 分子式: C12H16N6OS2
• 平均质量: 324.42504
• 单一同位素质量: 324.08270116
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)CSc1nnc(s1)N
• InChI: InChI=1S/C12H16N6OS2/c1-17-5-4-14-9(17)6-18(8-2-3-8)10(19)7-20-12-16-15-11(13)21-12/h4-5,8H,2-3,6-7H2,1H3,(H2,13,15)
• InChIKey: HCUVBUCJCXQXCV-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-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.45041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45702136
• LogD (pH = 7.4): 0.07389216
• Log P: 0.091552176
• 摩尔折射率: 84.6452 cm^3
• 极化性: 31.260733 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.12
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6