N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 313604
• 分子式: C13H17N7
• 平均质量: 271.32098
• 单一同位素质量: 271.15454358
• SMILES: c1(n(cnn1)C(C)C)CN(c1c2c(ncn1)[nH]cc2)C
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1nncn1C(C)C
• InChI: InChI=1S/C13H17N7/c1-9(2)20-8-17-18-11(20)6-19(3)13-10-4-5-14-12(10)15-7-16-13/h4-5,7-9H,6H2,1-3H3,(H,14,15,16)
• InChIKey: ICYTZIHKSDEAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.560561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54895693
• LogD (pH = 7.4): 0.74865234
• Log P: 0.93423784
• 摩尔折射率: 79.6782 cm^3
• 极化性: 28.878958 Å^3
• 极化表面积: 75.52 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: 0.89
• LOG S: -1.94
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4