2-(adamantan-1-yl)-4-hydroxy-N-(1-methylpiperidin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 832568
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(c3nc(c(C(=O)NC4CN(CCC4)C)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CN1CCCC(C1)NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c1-25-4-2-3-16(12-25)23-18(26)17-11-22-20(24-19(17)27)21-8-13-5-14(9-21)7-15(6-13)10-21/h11,13-16H,2-10,12H2,1H3,(H,23,26)(H,22,24,27)
• InChIKey: UCZSQWZSMVBAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(1-methylpiperidin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(1-methylpiperidin-3-yl)pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(1-methylpiperidin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.878198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4080474
• LogD (pH = 7.4): 3.1026814
• Log P: 3.5503109
• 摩尔折射率: 104.5911 cm^3
• 极化性: 39.992474 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3