3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}piperidin-3-ol

• ChemBase编号: 490350
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: c1(ncc(CN(CC2(O)CNCCC2)C)cn1)NC
• Canonical SMILES: CNc1ncc(cn1)CN(CC1(O)CCCNC1)C
• InChI: InChI=1S/C13H23N5O/c1-14-12-16-6-11(7-17-12)8-18(2)10-13(19)4-3-5-15-9-13/h6-7,15,19H,3-5,8-10H2,1-2H3,(H,14,16,17)
• InChIKey: QQVDKSBHOXXWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}piperidin-3-ol
• 别名: 3-[(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.04908
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.0229535
• LogD (pH = 7.4): -2.9882689
• Log P: -0.5224758
• 摩尔折射率: 77.5223 cm^3
• 极化性: 29.194136 Å^3
• 极化表面积: 73.31 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: 5
• 质子供体: 3
• Log P: -0.58
• LOG S: 0.37
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5