2-[(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)sulfanyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 339212
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)SC(C(=O)N1Cc2c([nH]cn2)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C(Sc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H17N5O2S/c1-10(16(24)22-7-6-13-14(8-22)19-9-18-13)25-17-20-12-5-3-2-4-11(12)15(23)21-17/h2-5,9-10H,6-8H2,1H3,(H,18,19)(H,20,21,23)
• InChIKey: GTRKCMLUGXTCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)sulfanyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[(1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)sulfanyl]-3H-quinazolin-4-one
• 别名: 2-{[1-methyl-2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]thio}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.985658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4103962
• LogD (pH = 7.4): 0.9153412
• Log P: 0.94184744
• 摩尔折射率: 97.9936 cm^3
• 极化性: 36.041935 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3