6-methyl-2-(piperidin-1-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 612447
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(NC(c2cnccc2)CC)cc(n1)C)N1CCCCC1
• Canonical SMILES: CCC(c1cccnc1)Nc1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C18H25N5/c1-3-16(15-8-7-9-19-13-15)21-17-12-14(2)20-18(22-17)23-10-5-4-6-11-23/h7-9,12-13,16H,3-6,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: GRNXOKPMYBBFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(piperidin-1-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(piperidin-1-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidin-4-amine
• 别名: 6-methyl-2-piperidin-1-yl-N-(1-pyridin-3-ylpropyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.520075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5095801
• LogD (pH = 7.4): 2.8608131
• Log P: 3.3314354
• 摩尔折射率: 95.7362 cm^3
• 极化性: 35.27294 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -3.49
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5