1-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}butan-2-ol

• ChemBase编号: 484187
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCC(O)CC
• Canonical SMILES: CCC(CNc1cc(nc(n1)C)C1CCNCC1)O
• InChI: InChI=1S/C14H24N4O/c1-3-12(19)9-16-14-8-13(17-10(2)18-14)11-4-6-15-7-5-11/h8,11-12,15,19H,3-7,9H2,1-2H3,(H,16,17,18)
• InChIKey: XRIZIEQWPZYWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}butan-2-ol
• IUPAC传统名: 1-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}butan-2-ol
• 别名: 1-[(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.890337
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3031678
• LogD (pH = 7.4): -1.3322779
• Log P: 1.1664265
• 摩尔折射率: 78.1122 cm^3
• 极化性: 29.35108 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 1.1
• LOG S: -1.06
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5