dimethyl({5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine

• ChemBase编号: 599513
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)C1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C1CCN(CC1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C21H30N6O/c1-24(2)15-17-14-19-16-26(10-5-11-27(19)23-17)18-7-12-25(13-8-18)21(28)20-6-3-4-9-22-20/h3-4,6,9,14,18H,5,7-8,10-13,15-16H2,1-2H3
• InChIKey: XRRWEEFOPXJJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[1-(2-pyridinylcarbonyl)-4-piperidinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.356646
• LogD (pH = 7.4): -0.37476978
• Log P: 0.44986
• 摩尔折射率: 122.1624 cm^3
• 极化性: 42.27852 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -3.06
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4