5-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 721671
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: N1(C(=O)c2c3c(nc4c2CCC4)onc3C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C18H17N5O4/c1-8-14-15(9-3-2-4-10(9)21-16(14)27-22-8)17(24)23-6-12-11(19-7-20-12)5-13(23)18(25)26/h7,13H,2-6H2,1H3,(H,19,20)(H,25,26)
• InChIKey: MRCKOBFUYMBYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8564785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4117868
• LogD (pH = 7.4): -2.6416094
• Log P: -1.32976
• 摩尔折射率: 93.7167 cm^3
• 极化性: 35.19942 Å^3
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.56
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 2