N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-9H-purin-6-amine

• ChemBase编号: 778030
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c12n(nc(c1)CNc1c3c([nH]cn3)ncn1)CCCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H26N8/c1-2-5-15(6-3-1)26-7-4-8-27-16(11-26)9-14(25-27)10-20-18-17-19(22-12-21-17)24-13-23-18/h9,12-13,15H,1-8,10-11H2,(H2,20,21,22,23,24)
• InChIKey: PHDQHBJLQZORJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-9H-purin-6-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-9H-purin-6-amine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.874869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1643404
• LogD (pH = 7.4): 0.73469394
• Log P: 1.4457406
• 摩尔折射率: 117.4173 cm^3
• 极化性: 39.98229 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.58
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4