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

• ChemBase编号: 462091
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C(=O)N(C2CCN(CC2)C)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C22H32N4O2/c1-25-5-3-17(4-6-25)26(2)20(28)18-13-23-21(24-19(18)27)22-10-14-7-15(11-22)9-16(8-14)12-22/h13-17H,3-12H2,1-2H3,(H,23,24,27)
• InChIKey: XUJFJBHEQNLMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.906072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5166569
• LogD (pH = 7.4): 2.2981277
• Log P: 3.3834095
• 摩尔折射率: 109.7086 cm^3
• 极化性: 41.830814 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.13
• LOG S: -3.82
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3