5-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 859169
• 分子式: C13H16N4
• 平均质量: 228.29294
• 单一同位素质量: 228.13749653
• SMILES: c1(N[C@H](c2ncccc2C)C)ncc(cn1)C
• Canonical SMILES: Cc1cnc(nc1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C13H16N4/c1-9-7-15-13(16-8-9)17-11(3)12-10(2)5-4-6-14-12/h4-8,11H,1-3H3,(H,15,16,17)/t11-/m0/s1
• InChIKey: WGQKVSUTPYOVIL-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3793795
• LogD (pH = 7.4): 2.3851058
• Log P: 2.3851793
• 摩尔折射率: 69.3719 cm^3
• 极化性: 25.582876 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.08
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3