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

• ChemBase编号: 776823
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: c12C(N(Cc3cnc(nc3)NCC)CCc1[nH]cn2)c1c(ccc(c1)C)F
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1c1cc(C)ccc1F)nc[nH]2
• InChI: InChI=1S/C20H23FN6/c1-3-22-20-23-9-14(10-24-20)11-27-7-6-17-18(26-12-25-17)19(27)15-8-13(2)4-5-16(15)21/h4-5,8-10,12,19H,3,6-7,11H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: XUPAOVZOSDNTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[4-(2-fluoro-5-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[4-(2-fluoro-5-methylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(2-fluoro-5-methylphenyl)-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: 12.937336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6191511
• LogD (pH = 7.4): 2.456127
• Log P: 2.5107203
• 摩尔折射率: 106.1116 cm^3
• 极化性: 38.860783 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: 1.48
• LOG S: -3.14
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5