[3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol

• ChemBase编号: 773606
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(nc(cc(n1)C)NC)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C15H26N4O2/c1-12-9-13(16-2)18-14(17-12)19-7-4-5-15(10-19,11-20)6-8-21-3/h9,20H,4-8,10-11H2,1-3H3,(H,16,17,18)
• InChIKey: VFZIYXQYLRFYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066479
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.78190285
• LogD (pH = 7.4): 0.47279656
• Log P: 0.99875635
• 摩尔折射率: 86.263 cm^3
• 极化性: 31.590694 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.26
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6