N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 562608
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cnc(nc1)c1sccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccs1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H16N6OS/c23-16(11-7-18-15(19-8-11)14-2-1-5-24-14)20-9-12-6-13-10-17-3-4-22(13)21-12/h1-2,5-8,17H,3-4,9-10H2,(H,20,23)
• InChIKey: KUIRLBGXVBZOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.817991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5980308
• LogD (pH = 7.4): 0.07804992
• Log P: 0.5047578
• 摩尔折射率: 113.1487 cm^3
• 极化性: 34.829758 Å^3
• 极化表面积: 84.73 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: 2
• Log P: -0.26
• LOG S: -2.77
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4