2-methyl-5-(3-methylphenyl)-4-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 554784
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(C(=O)N2CC(c3c(c4cc(ccc4)C)cnc(n3)C)CCC2)nnsc1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1csnn1)C
• InChI: InChI=1S/C20H21N5OS/c1-13-5-3-6-15(9-13)17-10-21-14(2)22-19(17)16-7-4-8-25(11-16)20(26)18-12-27-24-23-18/h3,5-6,9-10,12,16H,4,7-8,11H2,1-2H3
• InChIKey: YASCEWLAUAXOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methylphenyl)-4-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 2-methyl-5-(3-methylphenyl)-4-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 2-methyl-5-(3-methylphenyl)-4-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.232248
• LogD (pH = 7.4): 3.232371
• Log P: 3.2323725
• 摩尔折射率: 106.5556 cm^3
• 极化性: 40.862648 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -4.95
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3