2-(2,3-dimethoxy-5-methylphenyl)-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 367977
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c2nc(NC(C)C)ccn2)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1c1nccc(n1)NC(C)C)C
• InChI: InChI=1S/C16H21N3O2/c1-10(2)18-14-6-7-17-16(19-14)12-8-11(3)9-13(20-4)15(12)21-5/h6-10H,1-5H3,(H,17,18,19)
• InChIKey: QQKVDJGHPWXXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 2-(2,3-dimethoxy-5-methylphenyl)-N-isopropylpyrimidin-4-amine
• 别名: 2-(2,3-dimethoxy-5-methylphenyl)-N-isopropylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3792088
• LogD (pH = 7.4): 3.448013
• Log P: 3.4489672
• 摩尔折射率: 95.7757 cm^3
• 极化性: 32.27857 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.71
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5