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

• ChemBase编号: 774262
• 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)NCCn4cncc4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCCn1cncc1
• InChI: InChI=1S/C20H25N5O2/c26-17(22-2-4-25-3-1-21-12-25)16-11-23-19(24-18(16)27)20-8-13-5-14(9-20)7-15(6-13)10-20/h1,3,11-15H,2,4-10H2,(H,22,26)(H,23,24,27)
• InChIKey: ISJMVUPLPJSRLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.872459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3091674
• LogD (pH = 7.4): 2.8827548
• Log P: 2.9581845
• 摩尔折射率: 101.3013 cm^3
• 极化性: 38.25748 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: 2.18
• LOG S: -3.74
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5