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

• ChemBase编号: 681988
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H29N7O/c1-25-10-12-26(13-11-25)20-18(4-2-8-22-20)23-19(28)6-5-16-14-17-15-21-7-3-9-27(17)24-16/h2,4,8,14,21H,3,5-7,9-13,15H2,1H3,(H,23,28)
• InChIKey: DYRUCJNHESQQFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4531555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.256701
• LogD (pH = 7.4): -1.0446726
• Log P: 0.49037397
• 摩尔折射率: 123.3807 cm^3
• 极化性: 41.782055 Å^3
• 极化表面积: 78.32 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: 2
• Log P: 0.07
• LOG S: -3.37
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 5