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

• ChemBase编号: 473272
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H30N6O/c1-25(2)20-8-7-16(12-22-20)14-26-9-4-10-27-19(15-26)11-18(24-27)13-23-21(28)17-5-3-6-17/h7-8,11-12,17H,3-6,9-10,13-15H2,1-2H3,(H,23,28)
• InChIKey: QOLBAOVDOQAMHV-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]cyclobutanecarboxamide
• 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]cyclobutanecarboxamide
• 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]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.037732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44651157
• LogD (pH = 7.4): 1.2799056
• Log P: 1.6106925
• 摩尔折射率: 122.871 cm^3
• 极化性: 42.09967 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.19
• LOG S: -3.46
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6