5-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase编号: 413625
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-2-9-21-20-22-11-15(12-23-20)13-26-10-8-17-18(14-26)25-19(24-17)16-6-4-3-5-7-16/h3-7,11-12H,2,8-10,13-14H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: OGVMEKVLAHDIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.255964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7250955
• LogD (pH = 7.4): 2.2684236
• Log P: 2.46546
• 摩尔折射率: 116.1217 cm^3
• 极化性: 39.967403 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.63
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6