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

• ChemBase编号: 456720
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CNc1ncnc(c1)OC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COc1ncnc(c1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H24N6O2/c1-26-17-9-16(20-12-21-17)19-10-14-8-15-11-23(6-3-7-24(15)22-14)18(25)13-4-2-5-13/h8-9,12-13H,2-7,10-11H2,1H3,(H,19,20,21)
• InChIKey: SVSCCLPXGMXIBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.915668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9043218
• LogD (pH = 7.4): 0.98748165
• Log P: 0.9886544
• 摩尔折射率: 110.5881 cm^3
• 极化性: 36.796104 Å^3
• 极化表面积: 85.17 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: 1.06
• LOG S: -2.7
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5