N-methyl-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 523184
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C2)Cc1nn2c(c1)CNCC2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N5OS/c1-17-16(22)15-6-11-9-20(4-2-14(11)23-15)10-12-7-13-8-18-3-5-21(13)19-12/h6-7,18H,2-5,8-10H2,1H3,(H,17,22)
• InChIKey: FQGWNCFCLNJTCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.828011
• LogD (pH = 7.4): 0.1810223
• Log P: 0.6147983
• 摩尔折射率: 102.8201 cm^3
• 极化性: 34.413494 Å^3
• 极化表面积: 62.19 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: -0.93
• LOG S: -2.13
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3