N-[(2-aminopyridin-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 392982
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(nc(nc(c1C)C)C)NCc1c(nccc1)N
• Canonical SMILES: Cc1nc(NCc2cccnc2N)c(c(n1)C)C
• InChI: InChI=1S/C13H17N5/c1-8-9(2)17-10(3)18-13(8)16-7-11-5-4-6-15-12(11)14/h4-6H,7H2,1-3H3,(H2,14,15)(H,16,17,18)
• InChIKey: KKXQVHWLDLFZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-[(2-aminopyridin-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.305277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5718492
• LogD (pH = 7.4): 1.6092167
• Log P: 1.7759813
• 摩尔折射率: 74.9563 cm^3
• 极化性: 26.640392 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 1.68
• LOG S: -1.96
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3