N4-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 850860
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c12n(nc(c1)CNc1nc(ncc1)N)CCCN(C2)C1CCCCC1
• Canonical SMILES: Nc1nccc(n1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H27N7/c19-18-20-8-7-17(22-18)21-12-14-11-16-13-24(9-4-10-25(16)23-14)15-5-2-1-3-6-15/h7-8,11,15H,1-6,9-10,12-13H2,(H3,19,20,21,22)
• InChIKey: TWCPIVXTTMZRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine
• 别名: N~4~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.820515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1721218
• LogD (pH = 7.4): 0.6592609
• Log P: 1.7497394
• 摩尔折射率: 113.2006 cm^3
• 极化性: 37.45747 Å^3
• 极化表面积: 84.89 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: 2.16
• LOG S: -2.53
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4