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

• ChemBase编号: 599340
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnc(nc1)NCCC)Cc1n(ccn1)C
• Canonical SMILES: CCCNc1ncc(cn1)C1N(CCc2c1nc[nH]2)Cc1nccn1C
• InChI: InChI=1S/C18H24N8/c1-3-5-20-18-21-9-13(10-22-18)17-16-14(23-12-24-16)4-7-26(17)11-15-19-6-8-25(15)2/h6,8-10,12,17H,3-5,7,11H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: NAVHSOAECRMNPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937068
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7570005
• LogD (pH = 7.4): 0.49238288
• Log P: 0.55549175
• 摩尔折射率: 102.5565 cm^3
• 极化性: 37.862297 Å^3
• 极化表面积: 87.55 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: 0.13
• LOG S: -2.18
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6