5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine

• ChemBase编号: 504232
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1Cc3c([nH]cn3)CC1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H22N6O2/c1-23-16-4-3-12(9-14(16)22-18(23)19-6-8-26-2)17(25)24-7-5-13-15(10-24)21-11-20-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: IKJJVIALCKYYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N-(2-methoxyethyl)-1-methyl-1,3-benzodiazol-2-amine
• 别名: N-(2-methoxyethyl)-1-methyl-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-1H-benzimidazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7852073
• LogD (pH = 7.4): 0.27731496
• Log P: 0.30988827
• 摩尔折射率: 99.7903 cm^3
• 极化性: 37.794914 Å^3
• 极化表面积: 88.07 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: -0.75
• LOG S: -2.45
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5