2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}ethan-1-one

• ChemBase编号: 524851
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(CC(=O)N2CC(CN(C)C)(O)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C16H27N5O2/c1-11-13(12(2)19-15(17)18-11)8-14(22)21-7-5-6-16(23,10-21)9-20(3)4/h23H,5-10H2,1-4H3,(H2,17,18,19)
• InChIKey: NRKNOFQCGONXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}ethanone
• 别名: 1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2098274
• LogD (pH = 7.4): -2.4443367
• Log P: -0.8416306
• 摩尔折射率: 90.8871 cm^3
• 极化性: 34.264088 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.38
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4