N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 717662
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1ncccc1C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1ncccc1C)C
• InChI: InChI=1S/C18H25N5/c1-13-6-4-9-20-17(13)12-23(3)18-10-16(21-14(2)22-18)15-7-5-8-19-11-15/h4,6,9-10,15,19H,5,7-8,11-12H2,1-3H3
• InChIKey: IRFJFMKVZIJSND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58306247
• LogD (pH = 7.4): 0.6297172
• Log P: 2.8973904
• 摩尔折射率: 93.9326 cm^3
• 极化性: 35.50918 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -0.91
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4