5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 785697
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c12c([nH]nc2CCN(c2c3c(sc(c3C)C)ncn2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H18N6OS/c1-8-9(2)24-16-12(8)14(18-7-19-16)22-5-4-11-10(6-22)13(21-20-11)15(23)17-3/h7H,4-6H2,1-3H3,(H,17,23)(H,20,21)
• InChIKey: UTCJAQNXWMVOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.38938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2411642
• LogD (pH = 7.4): 2.2432914
• Log P: 2.2476923
• 摩尔折射率: 95.739 cm^3
• 极化性: 34.55107 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.12
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2