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

• ChemBase编号: 593102
• 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(Nc4ncccn4)CC(C2)CC(C1)C3
• Canonical SMILES: Cc1nnn(n1)C12CC3CC(C1)CC(C2)(C3)Nc1ncccn1
• InChI: InChI=1S/C16H21N7/c1-11-20-22-23(21-11)16-8-12-5-13(9-16)7-15(6-12,10-16)19-14-17-3-2-4-18-14/h2-4,12-13H,5-10H2,1H3,(H,17,18,19)
• InChIKey: XKEDYLJTXIPTQO-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]pyrimidin-2-amine
• IUPAC传统名: N-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pyrimidin-2-amine
• 别名: N-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.606169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4672438
• LogD (pH = 7.4): 1.4702001
• Log P: 1.4702379
• 摩尔折射率: 99.7056 cm^3
• 极化性: 32.267834 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