1-methyl-3-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(pyrimidin-4-ylmethyl)urea

• ChemBase编号: 792901
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(sc(nn1)Cc1ccc(cc1)C)NC(=O)N(Cc1ncncc1)C
• Canonical SMILES: Cc1ccc(cc1)Cc1nnc(s1)NC(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C17H18N6OS/c1-12-3-5-13(6-4-12)9-15-21-22-16(25-15)20-17(24)23(2)10-14-7-8-18-11-19-14/h3-8,11H,9-10H2,1-2H3,(H,20,22,24)
• InChIKey: DPCFIHWOGWEGJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.279881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.137289
• LogD (pH = 7.4): 2.1367755
• Log P: 2.1373196
• 摩尔折射率: 99.1541 cm^3
• 极化性: 36.065617 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5