2,2-dimethyl-N-(3-{11-oxo-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-yl}pyridin-2-yl)propanamide

• ChemBase编号: 584934
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(NC(=O)C(C)(C)C)nccc1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1cccnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H18N6O2/c1-18(2,3)16(25)24-14-9(5-4-6-19-14)15-20-10-7-12-13(8-11(10)21-15)23-17(26)22-12/h4-8H,1-3H3,(H,20,21)(H,19,24,25)(H2,22,23,26)
• InChIKey: ZVXHGNVTIJQKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(3-{11-oxo-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,4,7-tetraen-5-yl}pyridin-2-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(3-{11-oxo-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,4,7-tetraen-5-yl}pyridin-2-yl)propanamide
• 别名: 2,2-dimethyl-N-[3-(6-oxo-1,5,6,7-tetrahydroimidazo[4,5-f]benzimidazol-2-yl)pyridin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.751314
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.867322
• LogD (pH = 7.4): 2.8702579
• Log P: 2.8704696
• 摩尔折射率: 110.7289 cm^3
• 极化性: 37.85537 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.88
• LOG S: -4.48
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 3