3-[(dimethylamino)methyl]-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 740654
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nc(nc(n2nccc2)c1)C)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)c1nc(C)nc(c1)n1cccn1)C
• InChI: InChI=1S/C16H24N6O/c1-13-18-14(10-15(19-13)22-9-5-7-17-22)21-8-4-6-16(23,12-21)11-20(2)3/h5,7,9-10,23H,4,6,8,11-12H2,1-3H3
• InChIKey: FBXBIXXDJXRDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.025631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9144595
• LogD (pH = 7.4): -0.21675855
• Log P: 1.5540428
• 摩尔折射率: 92.1762 cm^3
• 极化性: 34.00367 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 0.74
• LOG S: -1.13
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4