{1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methanol

• ChemBase编号: 531310
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2CC(CO)CCC2)ncc1
• Canonical SMILES: OCC1CCCN(C1)c1nccc(n1)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H25N5O/c1-4-22-13(3)16(12(2)20-22)15-7-8-18-17(19-15)21-9-5-6-14(10-21)11-23/h7-8,14,23H,4-6,9-11H2,1-3H3
• InChIKey: QDUJGEYXTSVLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}methanol
• 别名: {1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8028691
• LogD (pH = 7.4): 1.8054249
• Log P: 1.8054576
• 摩尔折射率: 103.6978 cm^3
• 极化性: 35.5079 Å^3
• 极化表面积: 67.07 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: 1.2
• LOG S: -2.52
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4