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

• ChemBase编号: 325855
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C20H28N6O/c1-2-19-21-10-15(11-22-19)13-25-7-4-8-26-18(14-25)9-17(24-26)12-23-20(27)16-5-3-6-16/h9-11,16H,2-8,12-14H2,1H3,(H,23,27)
• InChIKey: LSYPYRBSVDRARJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5705275
• LogD (pH = 7.4): 1.0044249
• Log P: 1.2834164
• 摩尔折射率: 116.2014 cm^3
• 极化性: 39.996674 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6