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

• ChemBase编号: 572896
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)NC(Cc1ccncc1)C
• Canonical SMILES: CC(Nc1cc(nc(n1)C)C1CCNCC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N5/c1-13(11-15-3-7-19-8-4-15)21-18-12-17(22-14(2)23-18)16-5-9-20-10-6-16/h3-4,7-8,12-13,16,20H,5-6,9-11H2,1-2H3,(H,21,22,23)
• InChIKey: FFTYPFAWAHLGCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6180216
• LogD (pH = 7.4): -0.37260062
• Log P: 2.1315358
• 摩尔折射率: 94.5066 cm^3
• 极化性: 35.510372 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 1.95
• LOG S: -0.83
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5