1-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 817001
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCC1(O)CNCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNCC1(O)CCCNC1
• InChI: InChI=1S/C14H24N4O2/c1-11-8-12(2)18(13(19)17-11)7-6-16-10-14(20)4-3-5-15-9-14/h8,15-16,20H,3-7,9-10H2,1-2H3
• InChIKey: CLKOHNDFNUWSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.059424
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.093395
• LogD (pH = 7.4): -3.717846
• Log P: -0.99415815
• 摩尔折射率: 79.113 cm^3
• 极化性: 30.431791 Å^3
• 极化表面积: 76.96 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: -1.37
• LOG S: -1.39
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5