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

• ChemBase编号: 596595
• 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(C2)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C20H29N7O/c1-2-21-20-23-10-15(11-24-20)13-26-7-4-8-27-18(14-26)9-17(25-27)12-22-19(28)16-5-3-6-16/h9-11,16H,2-8,12-14H2,1H3,(H,22,28)(H,21,23,24)
• InChIKey: VRDWIJLJHTYGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(ethylamino)pyrimidin-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-(ethylamino)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• 别名: N-[(5-{[2-(ethylamino)pyrimidin-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: 13.897969
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1442724
• LogD (pH = 7.4): 0.4299858
• Log P: 0.71072525
• 摩尔折射率: 121.8385 cm^3
• 极化性: 41.21906 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.9
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7