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

• ChemBase编号: 691813
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1c(ncnc1C(C)C)NCc1cc(nc(c1)C)C
• Canonical SMILES: Cc1cc(CNc2ncnc(c2)C(C)C)cc(n1)C
• InChI: InChI=1S/C15H20N4/c1-10(2)14-7-15(18-9-17-14)16-8-13-5-11(3)19-12(4)6-13/h5-7,9-10H,8H2,1-4H3,(H,16,17,18)
• InChIKey: NRLXQWLCFJLWAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.987503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8958177
• LogD (pH = 7.4): 2.2063863
• Log P: 2.2614045
• 摩尔折射率: 78.6612 cm^3
• 极化性: 29.18523 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.2
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4