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

• ChemBase编号: 514734
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)NCCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-5-6-10(2)13-20-21-15(25-13)19-14(23)17-7-8-22-12(4)9-11(3)18-16(22)24/h9-10H,5-8H2,1-4H3,(H2,17,19,21,23)
• InChIKey: KDXDPUMNODVMNO-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-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.338797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6799926
• LogD (pH = 7.4): 1.6795247
• Log P: 1.6799995
• 摩尔折射率: 100.4451 cm^3
• 极化性: 36.3424 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.89
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7