1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-[(dimethylamino)methyl]piperidin-4-ol

• ChemBase编号: 725076
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(N2CCC(CC2)(CN(C)C)O)ncc(c1N(C)C)C
• Canonical SMILES: CN(CC1(O)CCN(CC1)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C15H27N5O/c1-12-10-16-14(17-13(12)19(4)5)20-8-6-15(21,7-9-20)11-18(2)3/h10,21H,6-9,11H2,1-5H3
• InChIKey: QNCBBEPFRBJFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-[(dimethylamino)methyl]piperidin-4-ol
• IUPAC传统名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-[(dimethylamino)methyl]piperidin-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.329607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1367362
• LogD (pH = 7.4): -0.8269782
• Log P: 1.312961
• 摩尔折射率: 88.5132 cm^3
• 极化性: 32.41247 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.58
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4