5,6-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

• ChemBase编号: 352457
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(c(c(ncn1)C)C)NC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: Cc1ncnc(c1C)NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H23N5/c1-13-14(2)19-12-20-17(13)21-16-5-9-22(10-6-16)11-15-3-7-18-8-4-15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3,(H,19,20,21)
• InChIKey: HFNSZYCJKBRPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.600117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7154967
• LogD (pH = 7.4): 0.51920485
• Log P: 1.2953695
• 摩尔折射率: 90.7691 cm^3
• 极化性: 33.74456 Å^3
• 极化表面积: 53.94 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: 1.78
• LOG S: -0.19
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4