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

• ChemBase编号: 710359
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)Nc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C17H24N6/c1-12(9-15-11-19-7-8-20-15)21-17-10-16(22-13(2)23-17)14-3-5-18-6-4-14/h7-8,10-12,14,18H,3-6,9H2,1-2H3,(H,21,22,23)
• InChIKey: NGEFGUUIVLVJPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.494612
• LogD (pH = 7.4): -1.525284
• Log P: 0.97336006
• 摩尔折射率: 91.7719 cm^3
• 极化性: 34.61373 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.27
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5