6-(piperidin-1-yl)-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 413180
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(cc(ncn1)NC(Cc1ccncc1)C)N1CCCCC1
• Canonical SMILES: CC(Cc1ccncc1)Nc1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C17H23N5/c1-14(11-15-5-7-18-8-6-15)21-16-12-17(20-13-19-16)22-9-3-2-4-10-22/h5-8,12-14H,2-4,9-11H2,1H3,(H,19,20,21)
• InChIKey: ZDCARZWWUOMWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperidin-1-yl)-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-(piperidin-1-yl)-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-4-amine
• 别名: N-(1-methyl-2-pyridin-4-ylethyl)-6-piperidin-1-ylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.06

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.946602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1886517
• LogD (pH = 7.4): 2.7228456
• Log P: 2.8818755
• 摩尔折射率: 91.7432 cm^3
• 极化性: 33.428955 Å^3
• 极化表面积: 53.94 Å^2