1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 700457
• 分子式: C13H13N7O2S
• 平均质量: 331.35302
• 单一同位素质量: 331.08514369
• SMILES: n1c(noc1CN(C(=O)Nc1nc(ns1)C)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)Nc1snc(n1)C
• InChI: InChI=1S/C13H13N7O2S/c1-8-15-12(23-19-8)17-13(21)20(2)7-10-16-11(18-22-10)9-5-3-4-6-14-9/h3-6H,7H2,1-2H3,(H,15,17,19,21)
• InChIKey: GQYQVFZDNZLJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-methyl-N'-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.226273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1374013
• LogD (pH = 7.4): 2.13679
• Log P: 2.1374152
• 摩尔折射率: 95.9484 cm^3
• 极化性: 31.113491 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.06
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 4