[(2,4-dimethoxypyrimidin-5-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 571501
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(c(CN(C(Cc2nccc(c2)C)C)C)cnc1OC)OC
• Canonical SMILES: COc1nc(OC)ncc1CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C17H24N4O2/c1-12-6-7-18-15(8-12)9-13(2)21(3)11-14-10-19-17(23-5)20-16(14)22-4/h6-8,10,13H,9,11H2,1-5H3
• InChIKey: CJTPDZUOBMDKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxypyrimidin-5-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2,4-dimethoxypyrimidin-5-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5566858
• LogD (pH = 7.4): 2.2770443
• Log P: 2.704315
• 摩尔折射率: 90.5438 cm^3
• 极化性: 34.69827 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.6
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 7