N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 603063
• 分子式: C17H18N6OS2
• 平均质量: 386.49442
• 单一同位素质量: 386.09835123
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H18N6OS2/c1-12-22-23-17(26-12)25-9-5-8-18-15(24)13-10-19-16(20-11-13)21-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: XGZYJOLWYRYBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7577505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2112362
• LogD (pH = 7.4): 2.2112422
• Log P: 2.211244
• 摩尔折射率: 106.1373 cm^3
• 极化性: 39.021294 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.95
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8