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

• ChemBase编号: 816800
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(c3nc(c(C(=O)NCCn4nccc4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCCn1cccn1
• InChI: InChI=1S/C20H25N5O2/c26-17(21-3-5-25-4-1-2-23-25)16-12-22-19(24-18(16)27)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-2,4,12-15H,3,5-11H2,(H,21,26)(H,22,24,27)
• InChIKey: HDMTVWCVHIJJLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8715315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2509782
• LogD (pH = 7.4): 3.25097
• Log P: 3.251114
• 摩尔折射率: 112.3532 cm^3
• 极化性: 38.251766 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5