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

• ChemBase编号: 856598
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(sc(nn1)Cc1cc(ccc1)C)NC(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(NC(c1ccncn1)C)Nc1nnc(s1)Cc1cccc(c1)C
• InChI: InChI=1S/C17H18N6OS/c1-11-4-3-5-13(8-11)9-15-22-23-17(25-15)21-16(24)20-12(2)14-6-7-18-10-19-14/h3-8,10,12H,9H2,1-2H3,(H2,20,21,23,24)
• InChIKey: AAJWEPATGPWJAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.312344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4823785
• LogD (pH = 7.4): 2.4819028
• Log P: 2.4824076
• 摩尔折射率: 98.7513 cm^3
• 极化性: 36.065582 Å^3
• 极化表面积: 92.69 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: 2
• Log P: 1.88
• LOG S: -3.39
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5