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

• ChemBase编号: 633265
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(C(=O)NCc2nn3c(c2)CNCC3)cccn1)N(C1CCCCC1)C
• Canonical SMILES: O=C(c1cccnc1N(C1CCCCC1)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H28N6O/c1-25(16-6-3-2-4-7-16)19-18(8-5-9-22-19)20(27)23-13-15-12-17-14-21-10-11-26(17)24-15/h5,8-9,12,16,21H,2-4,6-7,10-11,13-14H2,1H3,(H,23,27)
• InChIKey: NPFVYKGIPDRRPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3685452
• LogD (pH = 7.4): 1.443484
• Log P: 1.8722918
• 摩尔折射率: 117.7828 cm^3
• 极化性: 40.049416 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5