2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 325947
• 分子式: C14H19N7OS2
• 平均质量: 365.47696
• 单一同位素质量: 365.10925026
• SMILES: s1c(nnc1N)SCC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H19N7OS2/c15-12-19-20-14(24-12)23-9-11(22)18-7-10-3-1-6-21(8-10)13-16-4-2-5-17-13/h2,4-5,10H,1,3,6-9H2,(H2,15,19)(H,18,22)
• InChIKey: ZUKWLEHNCBQHPG-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-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.177325
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.67258775
• LogD (pH = 7.4): 0.6747971
• Log P: 0.67482543
• 摩尔折射率: 98.0253 cm^3
• 极化性: 35.71299 Å^3
• 极化表面积: 109.92 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: 1.32
• LOG S: -2.99
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 6