1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 775386
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1sc(nn1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H20N6O2S/c1-11-6-4-5-7-14(11)15-22-23-17(27-15)21-16(25)19-8-9-24-13(3)10-12(2)20-18(24)26/h4-7,10H,8-9H2,1-3H3,(H2,19,21,23,25)
• InChIKey: DSIYOWOOXZMPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.319395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9624604
• LogD (pH = 7.4): 1.9619704
• Log P: 1.962467
• 摩尔折射率: 117.7438 cm^3
• 极化性: 39.207523 Å^3
• 极化表面积: 99.58 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: 2.2
• LOG S: -3.88
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5