N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 827288
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c12c(N(Cc3c(c(c(cn3)C)OC)C)C)ncnc1[nH]cc2
• Canonical SMILES: COc1c(C)cnc(c1C)CN(c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C16H19N5O/c1-10-7-18-13(11(2)14(10)22-4)8-21(3)16-12-5-6-17-15(12)19-9-20-16/h5-7,9H,8H2,1-4H3,(H,17,19,20)
• InChIKey: ZYMQBNXIIHYNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.561327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25642994
• LogD (pH = 7.4): 2.431255
• Log P: 2.675905
• 摩尔折射率: 86.9826 cm^3
• 极化性: 32.641655 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 2.95
• LOG S: -3.89
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4