N-(isoquinolin-5-ylmethyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 676116
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: c12c(N(Cc3c4c(cncc4)ccc3)C)ncnc1[nH]cc2
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C17H15N5/c1-22(17-15-6-8-19-16(15)20-11-21-17)10-13-4-2-3-12-9-18-7-5-14(12)13/h2-9,11H,10H2,1H3,(H,19,20,21)
• InChIKey: BZGJLRPLEOPMRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1093203
• LogD (pH = 7.4): 2.5208468
• Log P: 2.7147384
• 摩尔折射率: 87.4094 cm^3
• 极化性: 34.15614 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.78
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3