N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide

• ChemBase编号: 827624
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H28N6O2/c1-23(2)18-6-5-15(10-20-18)12-24-7-4-8-25-17(13-24)9-16(22-25)11-21-19(26)14-27-3/h5-6,9-10H,4,7-8,11-14H2,1-3H3,(H,21,26)
• InChIKey: XGUBYCCWBPOKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide
• IUPAC传统名: N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide
• 别名: N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.04169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8449976
• LogD (pH = 7.4): -0.11858193
• Log P: 0.21220602
• 摩尔折射率: 117.3242 cm^3
• 极化性: 39.849617 Å^3
• 极化表面积: 75.52 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: 1
• Log P: -0.89
• LOG S: -2.47
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7