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

• ChemBase编号: 687511
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c12C(N(Cc3cnc(nc3)NCC)CCc1[nH]cn2)c1ccc(cc1)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1c1ccc(cc1)C)nc[nH]2
• InChI: InChI=1S/C20H24N6/c1-3-21-20-22-10-15(11-23-20)12-26-9-8-17-18(25-13-24-17)19(26)16-6-4-14(2)5-7-16/h4-7,10-11,13,19H,3,8-9,12H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: LOOMNHFDYZSVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[4-(4-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-(4-methylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(4-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: 12.938583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4191381
• LogD (pH = 7.4): 2.3073475
• Log P: 2.3680184
• 摩尔折射率: 105.8952 cm^3
• 极化性: 39.20616 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: 1.43
• LOG S: -2.96
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5