N,N-dimethyl-1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-3-amine

• ChemBase编号: 674710
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(cn(nc1)C)c1nc(N2CC(N(C)C)CCC2)ncc1
• Canonical SMILES: CN(C1CCCN(C1)c1nccc(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C15H22N6/c1-19(2)13-5-4-8-21(11-13)15-16-7-6-14(18-15)12-9-17-20(3)10-12/h6-7,9-10,13H,4-5,8,11H2,1-3H3
• InChIKey: CJNAIZFNIKIQIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4573563
• LogD (pH = 7.4): 0.097329855
• Log P: 1.7817101
• 摩尔折射率: 95.9948 cm^3
• 极化性: 32.899574 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.73
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3