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

• ChemBase编号: 702297
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(nc(cc(n1)C)NC)N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C16H28N4O2/c1-13-10-14(17-2)19-15(18-13)20-8-4-6-16(11-20,12-21)7-5-9-22-3/h10,21H,4-9,11-12H2,1-3H3,(H,17,18,19)
• InChIKey: HJAPZKQDFAHTDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33733845
• LogD (pH = 7.4): 0.9173556
• Log P: 1.443325
• 摩尔折射率: 90.864 cm^3
• 极化性: 33.427776 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.52
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 7