2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 344048
• 分子式: C15H19N5O2S2
• 平均质量: 365.47366
• 单一同位素质量: 365.09801687
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)CSc1nnc(s1)N
• InChI: InChI=1S/C15H19N5O2S2/c16-14-18-19-15(24-14)23-10-13(21)20(9-12-2-1-7-22-12)8-11-3-5-17-6-4-11/h3-6,12H,1-2,7-10H2,(H2,16,18)
• InChIKey: QSDCYOJLMPWYES-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-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.450414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5389268
• LogD (pH = 7.4): 0.6469121
• Log P: 0.64853173
• 摩尔折射率: 96.3533 cm^3
• 极化性: 36.130955 Å^3
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.98
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 7