1-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 646637
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C2CCN(Cc3cnc(nc3)NCC3OCCC3)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H33N5O2/c26-18-5-9-25(10-6-18)17-3-7-24(8-4-17)15-16-12-21-20(22-13-16)23-14-19-2-1-11-27-19/h12-13,17-19,26H,1-11,14-15H2,(H,21,22,23)
• InChIKey: MWCZGACLODJMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-({2-[(tetrahydro-2-furanylmethyl)amino]-5-pyrimidinyl}methyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.521353
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.1710696
• LogD (pH = 7.4): -2.404079
• Log P: -0.09384888
• 摩尔折射率: 108.8349 cm^3
• 极化性: 41.32239 Å^3
• 极化表面积: 73.75 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: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -0.51
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6