N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 539811
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)C1c3nc[nH]c3CCN1)c(c(s2)C)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H20N6O2S/c1-8-9(2)26-17-12(8)15(24)22-11(23-17)4-6-19-16(25)14-13-10(3-5-18-14)20-7-21-13/h7,14,18H,3-6H2,1-2H3,(H,19,25)(H,20,21)(H,22,23,24)
• InChIKey: DLVIRGZYEQALRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5273695
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.7858462
• LogD (pH = 7.4): 0.35168713
• Log P: 0.45433855
• 摩尔折射率: 99.6285 cm^3
• 极化性: 36.6538 Å^3
• 极化表面积: 111.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.06
• LOG S: -2.32
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 4