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

• ChemBase编号: 760804
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(c1nc(NC(C)C)ccn1)C2
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)C
• InChI: InChI=1S/C20H29N7O/c1-14(2)23-18-7-8-21-20(24-18)26-9-4-10-27-17(13-26)11-16(25-27)12-22-19(28)15-5-3-6-15/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H,22,28)(H,21,23,24)
• InChIKey: GRJGFSWFFSJLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{4-[(propan-2-yl)amino]pyrimidin-2-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-({5-[4-(isopropylamino)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[4-(isopropylamino)pyrimidin-2-yl]-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: 13.65258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7094204
• LogD (pH = 7.4): 1.7599075
• Log P: 1.8884048
• 摩尔折射率: 122.4567 cm^3
• 极化性: 40.8377 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.88
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6