1-(6-cyclopropylpyrimidin-4-yl)-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 697560
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(N2CC(CN(C)C)(O)CCC2)cc(C2CC2)ncn1
• Canonical SMILES: CN(CC1(O)CCCN(C1)c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C15H24N4O/c1-18(2)9-15(20)6-3-7-19(10-15)14-8-13(12-4-5-12)16-11-17-14/h8,11-12,20H,3-7,9-10H2,1-2H3
• InChIKey: LVDZUBMRTCDGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-(6-cyclopropylpyrimidin-4-yl)-3-[(dimethylamino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.025633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1711788
• LogD (pH = 7.4): -0.32088646
• Log P: 1.381279
• 摩尔折射率: 80.8673 cm^3
• 极化性: 30.54059 Å^3
• 极化表面积: 52.49 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: 0.52
• LOG S: -1.01
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4