N-ethyl-5-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 449445
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN6/c1-2-21-19-22-9-13(10-23-19)11-26-7-6-16-17(12-26)25-18(24-16)14-4-3-5-15(20)8-14/h3-5,8-10H,2,6-7,11-12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: GTWUREMKBIREOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.171197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36111736
• LogD (pH = 7.4): 1.8917922
• Log P: 2.0856397
• 摩尔折射率: 111.8141 cm^3
• 极化性: 37.765213 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.42
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5