6-methoxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 530671
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(cc(ncn1)OC)N(Cc1c(cncc1)C)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1ccncc1C)C
• InChI: InChI=1S/C13H16N4O/c1-10-7-14-5-4-11(10)8-17(2)12-6-13(18-3)16-9-15-12/h4-7,9H,8H2,1-3H3
• InChIKey: SSIZSBAGNUQMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8649894
• LogD (pH = 7.4): 2.2029512
• Log P: 2.2092452
• 摩尔折射率: 71.738 cm^3
• 极化性: 26.33456 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -1.61
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4