N-cyclopropyl-3-[5-(6-methyl-2-propylpyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 859781
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(c1nc(nc(c1)C)CCC)C2
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H28N6O/c1-3-4-18-21-14(2)11-19(23-18)25-9-10-26-17(13-25)12-16(24-26)7-8-20(27)22-15-5-6-15/h11-12,15H,3-10,13H2,1-2H3,(H,22,27)
• InChIKey: JDUAEBCVLRNGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(6-methyl-2-propylpyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(6-methyl-2-propylpyrimidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(6-methyl-2-propyl-4-pyrimidinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.100267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0662591
• LogD (pH = 7.4): 2.2137766
• Log P: 2.2995307
• 摩尔折射率: 116.7476 cm^3
• 极化性: 39.538128 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7