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

• ChemBase编号: 823812
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)[nH]cc3)CCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCn2c(C1)cc(n2)CNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H25N7/c1-2-4-15(5-3-1)25-8-9-26-16(12-25)10-14(24-26)11-21-19-17-6-7-20-18(17)22-13-23-19/h6-7,10,13,15H,1-5,8-9,11-12H2,(H2,20,21,22,23)
• InChIKey: TYNYEOLPLZEDNA-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)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.588736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4411366
• LogD (pH = 7.4): 1.5947123
• Log P: 2.3061438
• 摩尔折射率: 114.7279 cm^3
• 极化性: 39.019894 Å^3
• 极化表面积: 74.66 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: 2
• Log P: 2.22
• LOG S: -2.65
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4