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

• ChemBase编号: 573952
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(cc(ncn1)NC(c1ncccc1C)CC)N1CCCCC1
• Canonical SMILES: CCC(c1ncccc1C)Nc1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C18H25N5/c1-3-15(18-14(2)8-7-9-19-18)22-16-12-17(21-13-20-16)23-10-5-4-6-11-23/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: BKHZIGLLQGFSGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.076294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4796064
• LogD (pH = 7.4): 3.7246711
• Log P: 3.8628192
• 摩尔折射率: 96.1063 cm^3
• 极化性: 35.271053 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: 3.84
• LOG S: -3.45
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5