2-({[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)adamantan-2-ol

• ChemBase编号: 788884
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C1(C2CC3CC1CC(C2)C3)(CNc1nc(nc(c1)C1CCNCC1)C)O
• Canonical SMILES: Cc1nc(NCC2(O)C3CC4CC2CC(C3)C4)cc(n1)C1CCNCC1
• InChI: InChI=1S/C21H32N4O/c1-13-24-19(16-2-4-22-5-3-16)11-20(25-13)23-12-21(26)17-7-14-6-15(9-17)10-18(21)8-14/h11,14-18,22,26H,2-10,12H2,1H3,(H,23,24,25)
• InChIKey: AIVUXLWEFIRQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)adamantan-2-ol
• IUPAC传统名: 2-({[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)adamantan-2-ol
• 别名: 2-{[(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]methyl}adamantan-2-ol

理论计算性质

JChem

• Acid pKa: 13.97626
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2673715
• LogD (pH = 7.4): -0.29750094
• Log P: 2.2011752
• 摩尔折射率: 104.5092 cm^3
• 极化性: 40.055504 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.73
• LOG S: -3.12
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4