N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 462410
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(nc(nc(c1)C(C)C)C)N(Cc1ncccc1C)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N(Cc1ncccc1C)C
• InChI: InChI=1S/C16H22N4/c1-11(2)14-9-16(19-13(4)18-14)20(5)10-15-12(3)7-6-8-17-15/h6-9,11H,10H2,1-5H3
• InChIKey: SCYSCUMUNCDNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-isopropyl-N,2-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7031202
• LogD (pH = 7.4): 3.8487208
• Log P: 3.9208527
• 摩尔折射率: 82.8564 cm^3
• 极化性: 31.029566 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 3.24
• LOG S: -2.64
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4