N-benzyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidin-2-amine

• ChemBase编号: 682060
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c12C(c3cnc(nc3)NCc3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H18N6/c1-2-4-12(5-3-1)8-19-17-20-9-13(10-21-17)15-16-14(6-7-18-15)22-11-23-16/h1-5,9-11,15,18H,6-8H2,(H,22,23)(H,19,20,21)
• InChIKey: XLWZFMJAMZCQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidin-2-amine
• 别名: N-benzyl-5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.933534
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17944257
• LogD (pH = 7.4): 0.9716121
• Log P: 1.114741
• 摩尔折射率: 90.8107 cm^3
• 极化性: 33.755466 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 0.56
• LOG S: -0.9
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4