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

• ChemBase编号: 418785
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12n(nc(c1)CNc1ncc(cn1)OC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COc1cnc(nc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-26-18-12-21-19(22-13-18)20-11-15-10-17-14-24(8-5-9-25(17)23-15)16-6-3-2-4-7-16/h10,12-13,16H,2-9,11,14H2,1H3,(H,20,21,22)
• InChIKey: MMJWYQMHJOWWOE-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)-5-methoxypyrimidin-2-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methoxypyrimidin-2-amine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-methoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.587909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7608926
• LogD (pH = 7.4): 1.0129336
• Log P: 1.8265367
• 摩尔折射率: 114.6499 cm^3
• 极化性: 38.844868 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.4
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5