5-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-N-ethylpyrimidin-2-amine

• ChemBase编号: 861995
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c12C(N(Cc3nc4c([nH]3)cccc4)CCc1[nH]cn2)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C1N(CCc2c1nc[nH]2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N8/c1-2-21-20-22-9-13(10-23-20)19-18-16(24-12-25-18)7-8-28(19)11-17-26-14-5-3-4-6-15(14)27-17/h3-6,9-10,12,19H,2,7-8,11H2,1H3,(H,24,25)(H,26,27)(H,21,22,23)
• InChIKey: UOMWXMSGPDLPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-N-ethylpyrimidin-2-amine
• 别名: 5-[5-(1H-benzimidazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.464755
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.31695718
• LogD (pH = 7.4): 1.1675208
• Log P: 1.2140216
• 摩尔折射率: 109.0915 cm^3
• 极化性: 41.7585 Å^3
• 极化表面积: 98.41 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: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.93
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 5