2-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 687780
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(nnc(n1)C)C12CC3(NCC(=O)Nc4nccnc4)CC(C1)CC(C2)C3
• Canonical SMILES: O=C(Nc1cnccn1)CNC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
• InChI: InChI=1S/C18H24N8O/c1-12-23-25-26(24-12)18-7-13-4-14(8-18)6-17(5-13,11-18)21-10-16(27)22-15-9-19-2-3-20-15/h2-3,9,13-14,21H,4-8,10-11H2,1H3,(H,20,22,27)
• InChIKey: HAMKVQLZRUGZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.343513
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8504105
• LogD (pH = 7.4): -1.2734386
• Log P: 0.23155506
• 摩尔折射率: 111.8985 cm^3
• 极化性: 37.56063 Å^3
• 极化表面积: 110.51 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: 7
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.27
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 5