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

• ChemBase编号: 344164
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12n(nc(c1)CNc1nc(ncc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ccnc(n1)C)C1CCC1
• InChI: InChI=1S/C18H24N6O/c1-13-19-7-6-17(21-13)20-11-15-10-16-12-23(8-3-9-24(16)22-15)18(25)14-4-2-5-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: YMQBEDJKZMALDU-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)-2-methylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylpyrimidin-4-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.897848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22065698
• LogD (pH = 7.4): 1.0814788
• Log P: 1.1210402
• 摩尔折射率: 108.4358 cm^3
• 极化性: 36.017906 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.72
• LOG S: -2.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4