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

• ChemBase编号: 827033
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(N)(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CC(N)(C)C
• InChI: InChI=1S/C17H29N5O/c1-17(2,18)12-21-7-4-8-22-15(11-21)9-14(20-22)10-19-16(23)13-5-3-6-13/h9,13H,3-8,10-12,18H2,1-2H3,(H,19,23)
• InChIKey: LMURADOWJWXQQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.30155826
• 摩尔折射率: 102.68 cm^3
• 极化性: 35.635254 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.427096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3151917
• LogD (pH = 7.4): -2.0637834

Provided by Chembridge

• Log P: -0.34
• LOG S: -2.55
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2