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

• ChemBase编号: 846476
• 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)c1ncccc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H23N7/c1-2-7-21-19-22-10-14(11-23-19)12-26-9-6-15-17(25-13-24-15)18(26)16-5-3-4-8-20-16/h3-5,8,10-11,13,18H,2,6-7,9,12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: LBXNTCGAOLTCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-{[4-(pyridin-2-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-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• 别名: N-propyl-5-[(4-pyridin-2-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: 12.918992
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.72725695
• LogD (pH = 7.4): 1.4992933
• Log P: 1.5452971
• 摩尔折射率: 102.8491 cm^3
• 极化性: 38.381344 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: -0.44
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6