N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 324372
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(N2CCC(CC2)NCCc2n(ncc2)C)ncccn1
• Canonical SMILES: Cn1nccc1CCNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H22N6/c1-20-14(4-10-19-20)3-9-16-13-5-11-21(12-6-13)15-17-7-2-8-18-15/h2,4,7-8,10,13,16H,3,5-6,9,11-12H2,1H3
• InChIKey: XPAYXEZIKWJPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6047702
• LogD (pH = 7.4): -1.8443226
• Log P: 0.61261755
• 摩尔折射率: 95.5122 cm^3
• 极化性: 31.450935 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.04
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5