N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 460073
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(nc1)C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-15-10-16(2)22-13-20(15)21(27)23-12-17-11-19-14-25(8-9-26(19)24-17)18-6-4-3-5-7-18/h10-11,13,18H,3-9,12,14H2,1-2H3,(H,23,27)
• InChIKey: PMEQYTMEHFULBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,6-dimethylpyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.270189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22356251
• LogD (pH = 7.4): 1.7090257
• Log P: 2.19763
• 摩尔折射率: 117.9681 cm^3
• 极化性: 40.5924 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4