N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 786064
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2c[nH]c(=O)c3c2cccc3)CC1
• InChI: InChI=1S/C20H26N4O2/c1-23-8-10-24(11-9-23)14-20(6-7-20)13-22-19(26)17-12-21-18(25)16-5-3-2-4-15(16)17/h2-5,12H,6-11,13-14H2,1H3,(H,21,25)(H,22,26)
• InChIKey: IDTLUEVMGKCBIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.58949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.131857
• LogD (pH = 7.4): -0.366712
• Log P: 0.66572344
• 摩尔折射率: 102.0456 cm^3
• 极化性: 38.99919 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.92
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5