3-{[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl](methyl)amino}propan-1-ol

• ChemBase编号: 432327
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(nc(cc1N(CCCO)C)CC)N1CCCC1
• Canonical SMILES: OCCCN(c1cc(CC)nc(n1)N1CCCC1)C
• InChI: InChI=1S/C14H24N4O/c1-3-12-11-13(17(2)7-6-10-19)16-14(15-12)18-8-4-5-9-18/h11,19H,3-10H2,1-2H3
• InChIKey: UPFYVHQSFQLYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl](methyl)amino}propan-1-ol
• IUPAC传统名: 3-{[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl](methyl)amino}propan-1-ol
• 别名: 3-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)(methyl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.932604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47143638
• LogD (pH = 7.4): 1.7944745
• Log P: 2.146628
• 摩尔折射率: 79.7561 cm^3
• 极化性: 29.043087 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.51
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6