N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 382797
• 分子式: C19H20N6O2S
• 平均质量: 396.4661
• 单一同位素质量: 396.13684491
• SMILES: s1c(NC(=O)N2CCC(Oc3ncccn3)CC2)nnc1c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1nnc(s1)c1ccccc1C
• InChI: InChI=1S/C19H20N6O2S/c1-13-5-2-3-6-15(13)16-23-24-18(28-16)22-19(26)25-11-7-14(8-12-25)27-17-20-9-4-10-21-17/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,22,24,26)
• InChIKey: WCLWAHFCEUMMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.276418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7297199
• LogD (pH = 7.4): 2.7291892
• Log P: 2.7297373
• 摩尔折射率: 118.9329 cm^3
• 极化性: 40.476627 Å^3
• 极化表面积: 93.13 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.84
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 4