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

• ChemBase编号: 750100
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: s1c(nnc1N)C(NC(=O)Nc1c2c(ccc1)CCC2)C
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C14H17N5OS/c1-8(12-18-19-13(15)21-12)16-14(20)17-11-7-3-5-9-4-2-6-10(9)11/h3,5,7-8H,2,4,6H2,1H3,(H2,15,19)(H2,16,17,20)
• InChIKey: LIYNPDCVUROJAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.494773
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1055439
• LogD (pH = 7.4): 2.1055458
• Log P: 2.1055462
• 摩尔折射率: 85.314 cm^3
• 极化性: 30.512966 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.41
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3