N,6-dimethyl-2-(piperidin-1-yl)-N-[2-(pyridin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 672294
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(nc(cc1N(CCc1ncccc1)C)C)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCCC1)N(CCc1ccccn1)C
• InChI: InChI=1S/C18H25N5/c1-15-14-17(21-18(20-15)23-11-6-3-7-12-23)22(2)13-9-16-8-4-5-10-19-16/h4-5,8,10,14H,3,6-7,9,11-13H2,1-2H3
• InChIKey: CDUYZEUYAVGPBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.357414
• LogD (pH = 7.4): 2.8904667
• Log P: 3.3460884
• 摩尔折射率: 95.2054 cm^3
• 极化性: 35.1992 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 3.79
• LOG S: -3.41
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5