2,5,7-trimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 780749
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12n(nc(c1C(=O)NCc1nn3c(c1)CNCC3)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NCc1cc3n(n1)CCNC3)c(n2)C
• InChI: InChI=1S/C17H21N7O/c1-10-6-11(2)24-16(20-10)15(12(3)21-24)17(25)19-8-13-7-14-9-18-4-5-23(14)22-13/h6-7,18H,4-5,8-9H2,1-3H3,(H,19,25)
• InChIKey: SJLMQWNDRZMINJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.702318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.364756
• LogD (pH = 7.4): -0.6963826
• Log P: -0.2697793
• 摩尔折射率: 116.2317 cm^3
• 极化性: 35.02874 Å^3
• 极化表面积: 89.14 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: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.24
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 3