1-[2-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 585134
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12n(nc(c1)CNC1CCN(Cc3ncccc3)CC1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H30N6O/c1-17(28)26-9-4-10-27-21(16-26)13-20(24-27)14-23-18-6-11-25(12-7-18)15-19-5-2-3-8-22-19/h2-3,5,8,13,18,23H,4,6-7,9-12,14-16H2,1H3
• InChIKey: UMOKNOQBELGBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8324804
• LogD (pH = 7.4): -1.6650268
• Log P: -0.36726767
• 摩尔折射率: 120.6596 cm^3
• 极化性: 42.566807 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -1.56
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5