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

• ChemBase编号: 827503
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1(nnc(n1)C)C12CC3(Nc4nccnc4)CC(C1)CC(C2)C3
• Canonical SMILES: Cc1nnn(n1)C12CC3CC(C1)CC(C2)(C3)Nc1cnccn1
• InChI: InChI=1S/C16H21N7/c1-11-20-22-23(21-11)16-7-12-4-13(8-16)6-15(5-12,10-16)19-14-9-17-2-3-18-14/h2-3,9,12-13H,4-8,10H2,1H3,(H,18,19)
• InChIKey: FLPZDOJYMPKWBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.376501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9755137
• LogD (pH = 7.4): 0.9756458
• Log P: 0.9756475
• 摩尔折射率: 99.095 cm^3
• 极化性: 32.26476 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.91
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3