N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 844511
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C1(=O)NC(C(=O)NCc2c(N3CCN(CC3)C)nccc2)Cc2c1cccc2
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1NC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-25-9-11-26(12-10-25)19-16(6-4-8-22-19)14-23-21(28)18-13-15-5-2-3-7-17(15)20(27)24-18/h2-8,18H,9-14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: SDTCKHNBMRLXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.56753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7449355
• LogD (pH = 7.4): 0.9413855
• Log P: 1.2505454
• 摩尔折射率: 109.1394 cm^3
• 极化性: 40.84476 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.06
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4