2,6-dimethyl-N-[3-(2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pyrimidine-4-carboxamide

• ChemBase编号: 689276
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(C23CC4(NC(=O)c5nc(nc(c5)C)C)CC(C3)CC(C2)C4)nncn1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC12CC3CC(C1)CC(C2)(C3)n1ncnn1
• InChI: InChI=1S/C18H23N7O/c1-11-3-15(22-12(2)21-11)16(26)23-17-5-13-4-14(6-17)8-18(7-13,9-17)25-20-10-19-24-25/h3,10,13-14H,4-9H2,1-2H3,(H,23,26)
• InChIKey: DKTMQBZYSNRLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[3-(2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[3-(1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[3-(2H-tetrazol-2-yl)-1-adamantyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.332762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8474553
• LogD (pH = 7.4): 0.84756565
• Log P: 0.8475671
• 摩尔折射率: 107.7604 cm^3
• 极化性: 35.84486 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.58
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 3