N-[(5-methylpyrazin-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 403794
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: n1c(nccc1c1cnccc1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C15H14N6/c1-11-7-19-13(9-18-11)10-20-15-17-6-4-14(21-15)12-3-2-5-16-8-12/h2-9H,10H2,1H3,(H,17,20,21)
• InChIKey: LPWNPBHNTBEPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.856153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49249166
• LogD (pH = 7.4): 0.51833415
• Log P: 0.5186732
• 摩尔折射率: 79.8375 cm^3
• 极化性: 31.14317 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.0
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4