N-(1H-imidazol-2-ylmethyl)-N-methyl-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 826346
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: N1(c2c(nc(nc2)N(Cc2ncc[nH]2)C)CC1)c1ccccc1
• Canonical SMILES: CN(c1ncc2c(n1)CCN2c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H18N6/c1-22(12-16-18-8-9-19-16)17-20-11-15-14(21-17)7-10-23(15)13-5-3-2-4-6-13/h2-6,8-9,11H,7,10,12H2,1H3,(H,18,19)
• InChIKey: HOYHTDKDFNRYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Log P: 2.2490487
• 摩尔折射率: 90.106 cm^3
• 极化性: 33.372536 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.607166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6121686
• LogD (pH = 7.4): 2.224253

Provided by Chembridge

• Log P: 3.12
• LOG S: -4.1
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1