1-methyl-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methylpyridin-4-yl)methyl]urea

• ChemBase编号: 626786
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: s1c(NC(=O)N(Cc2cc(ncc2)C)C)nnc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(s1)NC(=O)N(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C18H19N5OS/c1-12-4-6-15(7-5-12)16-21-22-17(25-16)20-18(24)23(3)11-14-8-9-19-13(2)10-14/h4-10H,11H2,1-3H3,(H,20,22,24)
• InChIKey: BCIPMVAYVYIBGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.276062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5593271
• LogD (pH = 7.4): 2.951177
• Log P: 2.9604213
• 摩尔折射率: 111.3856 cm^3
• 极化性: 37.612312 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.91
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4