4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 642043
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H26N6/c1-26-15-19(14-24-26)20-9-10-22-21(25-20)23-11-13-27-12-5-8-18(16-27)17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15,18H,5,8,11-13,16H2,1H3,(H,22,23,25)
• InChIKey: VNNSKBYNFPZVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.118899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10793996
• LogD (pH = 7.4): 1.536396
• Log P: 3.0300229
• 摩尔折射率: 121.2574 cm^3
• 极化性: 42.441708 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.17
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6