N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 653348
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nc(nc(c1)C(C)C)C)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C16H22N4O/c1-11(2)14-9-16(19-12(3)18-14)20-15(10-21-4)13-7-5-6-8-17-13/h5-9,11,15H,10H2,1-4H3,(H,18,19,20)
• InChIKey: MLUMAPDZFITOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methylpyrimidin-4-amine
• 别名: 6-isopropyl-N-(2-methoxy-1-pyridin-2-ylethyl)-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.021614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6325443
• LogD (pH = 7.4): 2.7528977
• Log P: 2.8309
• 摩尔折射率: 84.3692 cm^3
• 极化性: 31.7923 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -1.74
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6