N-[1-(1H-imidazol-1-yl)propan-2-yl]-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine

• ChemBase编号: 590178
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1(nnc(n1)C)C12CC3(NC(Cn4cncc4)C)CC(C2)CC(C1)C3
• Canonical SMILES: CC(NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)Cn1cncc1
• InChI: InChI=1S/C18H27N7/c1-13(10-24-4-3-19-12-24)20-17-6-15-5-16(7-17)9-18(8-15,11-17)25-22-14(2)21-23-25/h3-4,12-13,15-16,20H,5-11H2,1-2H3
• InChIKey: UYXFBHIXLRGBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)propan-2-yl]-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• IUPAC传统名: N-[1-(imidazol-1-yl)propan-2-yl]-3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• 别名: N-[2-(1H-imidazol-1-yl)-1-methylethyl]-3-(5-methyl-2H-tetrazol-2-yl)adamantan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6298566
• LogD (pH = 7.4): -1.6522821
• Log P: 1.3133975
• 摩尔折射率: 107.8962 cm^3
• 极化性: 36.6836 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.41
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5