{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 327232
• 分子式: C18H24N4S2
• 平均质量: 360.53996
• 单一同位素质量: 360.14423879
• SMILES: C12(c3nc(cs3)CNCc3c(nns3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1nnsc1CNCc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H24N4S2/c1-11-16(24-22-21-11)9-19-8-15-10-23-17(20-15)18-5-12-2-13(6-18)4-14(3-12)7-18/h10,12-14,19H,2-9H2,1H3
• InChIKey: ZMCURDAFEMYLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 1-[2-(1-adamantyl)-1,3-thiazol-4-yl]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6268349
• LogD (pH = 7.4): 3.533831
• Log P: 3.5750663
• 摩尔折射率: 97.4637 cm^3
• 极化性: 37.757008 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.86
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5