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

• ChemBase编号: 366116
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CNc1nc(ncc1CC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1cnc(nc1NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H28N6O/c1-3-15-11-21-14(2)23-19(15)22-12-17-10-18-13-25(8-5-9-26(18)24-17)20(27)16-6-4-7-16/h10-11,16H,3-9,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: IANXQUHVIKXMFT-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)-5-ethyl-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)-5-ethyl-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}-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.344194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3356575
• LogD (pH = 7.4): 2.018179
• Log P: 2.0410864
• 摩尔折射率: 118.078 cm^3
• 极化性: 39.617313 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5