5-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 551827
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(ncc(cn1)C)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: Cc1cnc(nc1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C17H23N5/c1-14-10-19-17(20-11-14)21-13-16(15-6-5-7-18-12-15)22-8-3-2-4-9-22/h5-7,10-12,16H,2-4,8-9,13H2,1H3,(H,19,20,21)
• InChIKey: ZKWHZFHNXWYCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.576647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4135392
• LogD (pH = 7.4): 1.3590137
• Log P: 2.1502993
• 摩尔折射率: 90.1903 cm^3
• 极化性: 33.82661 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -0.87
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5