N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 746841
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c2nc(ncc2C)NCCc2cc(OC)ccc2)ncnn1C
• Canonical SMILES: COc1cccc(c1)CCNc1ncc(c(n1)c1ncnn1C)C
• InChI: InChI=1S/C17H20N6O/c1-12-10-19-17(22-15(12)16-20-11-21-23(16)2)18-8-7-13-5-4-6-14(9-13)24-3/h4-6,9-11H,7-8H2,1-3H3,(H,18,19,22)
• InChIKey: UFWCTXQZKPBYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine
• 别名: N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.04612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.721739
• LogD (pH = 7.4): 2.7221398
• Log P: 2.722145
• 摩尔折射率: 116.5412 cm^3
• 极化性: 35.128536 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.89
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6