(1-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperidin-3-yl)methanamine

• ChemBase编号: 589846
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(ncc(c1)c1nc(N2CC(CN)CCC2)ncc1)c1c(C)cccc1
• Canonical SMILES: NCC1CCCN(C1)c1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H24N6/c1-15-5-2-3-7-19(15)26-14-17(12-23-26)18-8-9-22-20(24-18)25-10-4-6-16(11-21)13-25/h2-3,5,7-9,12,14,16H,4,6,10-11,13,21H2,1H3
• InChIKey: DZIBZQLLVGOHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperidin-3-yl)methanamine
• IUPAC传统名: (1-{4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}piperidin-3-yl)methanamine
• 别名: 1-(1-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}-3-piperidinyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1688895
• LogD (pH = 7.4): 0.8458497
• Log P: 3.1822162
• 摩尔折射率: 105.365 cm^3
• 极化性: 41.375065 Å^3
• 极化表面积: 72.86 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: 3.27
• LOG S: -3.52
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4