5-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 739203
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(ncc(CN2CCC(CC2)OCCOC)cn1)NC(C)C
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)19-16-17-10-14(11-18-16)12-20-6-4-15(5-7-20)22-9-8-21-3/h10-11,13,15H,4-9,12H2,1-3H3,(H,17,18,19)
• InChIKey: RFBAORUWQAUFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-isopropyl-5-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4386796
• LogD (pH = 7.4): 0.29021564
• Log P: 0.83028996
• 摩尔折射率: 90.0912 cm^3
• 极化性: 33.95861 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.83
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 8