2-(adamantan-1-yl)-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 348560
• 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)NCc4nc([nH]n4)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-10-22-15(25-24-10)9-20-16(26)14-8-21-18(23-17(14)27)19-5-11-2-12(6-19)4-13(3-11)7-19/h8,11-13H,2-7,9H2,1H3,(H,20,26)(H,21,23,27)(H,22,24,25)
• InChIKey: UUXVLZLLVNBMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.038547
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.186743
• LogD (pH = 7.4): 3.177606
• Log P: 3.1872025
• 摩尔折射率: 100.7863 cm^3
• 极化性: 37.321724 Å^3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.75
• LOG S: -3.38
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 4