2-(adamantan-1-yl)-4-hydroxy-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 426532
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(c3nc(c(C(=O)NCCn4cnnc4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCCn1cnnc1
• InChI: InChI=1S/C19H24N6O2/c26-16(20-1-2-25-10-22-23-11-25)15-9-21-18(24-17(15)27)19-6-12-3-13(7-19)5-14(4-12)8-19/h9-14H,1-8H2,(H,20,26)(H,21,24,27)
• InChIKey: UNCRREBGOALGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-[2-(1,2,4-triazol-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.871601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8463663
• LogD (pH = 7.4): 1.8464955
• Log P: 1.8466412
• 摩尔折射率: 101.5175 cm^3
• 极化性: 37.40773 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5