2-(adamantan-1-yl)-4-hydroxy-N-[4-(methylamino)butyl]pyrimidine-5-carboxamide

• ChemBase编号: 610226
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(c3nc(c(C(=O)NCCCCNC)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CNCCCCNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H30N4O2/c1-21-4-2-3-5-22-17(25)16-12-23-19(24-18(16)26)20-9-13-6-14(10-20)8-15(7-13)11-20/h12-15,21H,2-11H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: FTJLZZMOBILVLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.964679
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.09499886
• LogD (pH = 7.4): 0.5424613
• Log P: 2.8544397
• 摩尔折射率: 101.5952 cm^3
• 极化性: 38.87777 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.93
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7