6-(2-aminoethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 577306
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c(ncc(c1OC)C)CN(c1cc(ncn1)CCN)C)C
• Canonical SMILES: NCCc1ncnc(c1)N(Cc1ncc(c(c1C)OC)C)C
• InChI: InChI=1S/C16H23N5O/c1-11-8-18-14(12(2)16(11)22-4)9-21(3)15-7-13(5-6-17)19-10-20-15/h7-8,10H,5-6,9,17H2,1-4H3
• InChIKey: AHJABPMUDZQMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.31106
• LogD (pH = 7.4): -0.51062244
• Log P: 1.653934
• 摩尔折射率: 88.5941 cm^3
• 极化性: 33.22716 Å^3
• 极化表面积: 77.16 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: 1.41
• LOG S: -1.59
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 6