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

• ChemBase编号: 744095
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: C12(c3nc(cs3)CNCc3n(cnc3)CC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCn1cncc1CNCc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N4S/c1-2-24-13-22-11-18(24)10-21-9-17-12-25-19(23-17)20-6-14-3-15(7-20)5-16(4-14)8-20/h11-16,21H,2-10H2,1H3
• InChIKey: FPPHACVXBIKNRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8649818
• LogD (pH = 7.4): 2.9975817
• Log P: 3.1045344
• 摩尔折射率: 101.2677 cm^3
• 极化性: 39.463947 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6