3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 774212
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: s1c(nnc1CCNC(=O)Nc1cc2c(cc1)CCC2)N
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H17N5OS/c15-13-19-18-12(21-13)6-7-16-14(20)17-11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H2,15,19)(H2,16,17,20)
• InChIKey: FAQFLCNMSYMWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)urea
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.729043
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7737908
• LogD (pH = 7.4): 1.7737944
• Log P: 1.7737947
• 摩尔折射率: 85.5195 cm^3
• 极化性: 30.51161 Å^3
• 极化表面积: 92.93 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: 3
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.26
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4