1-(2-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 637433
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(N(Cc2ncc(cc2)CC)C)nccc1N1CC(CC1)O
• Canonical SMILES: CCc1ccc(nc1)CN(c1nccc(n1)N1CCC(C1)O)C
• InChI: InChI=1S/C17H23N5O/c1-3-13-4-5-14(19-10-13)11-21(2)17-18-8-6-16(20-17)22-9-7-15(23)12-22/h4-6,8,10,15,23H,3,7,9,11-12H2,1-2H3
• InChIKey: DOKNTZFFMCPRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-{2-[[(5-ethylpyridin-2-yl)methyl](methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1621344
• LogD (pH = 7.4): 2.2343538
• Log P: 2.3434293
• 摩尔折射率: 92.2736 cm^3
• 极化性: 34.053272 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.88
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5