N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 523495
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(nc(c1)CNc1c3c(onc3C)ncn1)CCN(C2)C1CCCCC1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H25N7O/c1-13-17-18(21-12-22-19(17)27-24-13)20-10-14-9-16-11-25(7-8-26(16)23-14)15-5-3-2-4-6-15/h9,12,15H,2-8,10-11H2,1H3,(H,20,21,22)
• InChIKey: BVSDISFCVJVJRW-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)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.240298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4760548
• LogD (pH = 7.4): 1.237347
• Log P: 1.7221751
• 摩尔折射率: 116.0026 cm^3
• 极化性: 39.099854 Å^3
• 极化表面积: 84.9 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.17
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 4