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

• ChemBase编号: 710098
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c12C(N(Cc3cnc(nc3)NCCC)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C19H23N7/c1-2-6-21-19-22-9-14(10-23-19)12-26-8-5-16-17(25-13-24-16)18(26)15-4-3-7-20-11-15/h3-4,7,9-11,13,18H,2,5-6,8,12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: RMAGLDYNEHTDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-propyl-5-{[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• 别名: N-propyl-5-[(4-pyridin-3-yl-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: 12.937786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22459939
• LogD (pH = 7.4): 1.1009084
• Log P: 1.1594468
• 摩尔折射率: 103.2211 cm^3
• 极化性: 38.38042 Å^3
• 极化表面积: 82.62 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -0.46
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6