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

• ChemBase编号: 424598
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(cc(nc1C)C1CNCCC1)NCc1c(cc(nc1)C)C
• Canonical SMILES: Cc1nc(NCc2cnc(cc2C)C)cc(n1)C1CCCNC1
• InChI: InChI=1S/C18H25N5/c1-12-7-13(2)20-10-16(12)11-21-18-8-17(22-14(3)23-18)15-5-4-6-19-9-15/h7-8,10,15,19H,4-6,9,11H2,1-3H3,(H,21,22,23)
• InChIKey: LUEUNIFPYILNIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.176203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9674538
• LogD (pH = 7.4): -0.011063066
• Log P: 2.2932162
• 摩尔折射率: 94.8115 cm^3
• 极化性: 35.429806 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 2.12
• LOG S: -0.97
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4