6-(4-methylpiperazin-1-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 331135
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(c2ncc(C(=O)NCC3CN(CC(C)C)CC3)cc2)CCN(CC1)C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCN(CC1)C)C
• InChI: InChI=1S/C20H33N5O/c1-16(2)14-24-7-6-17(15-24)12-22-20(26)18-4-5-19(21-13-18)25-10-8-23(3)9-11-25/h4-5,13,16-17H,6-12,14-15H2,1-3H3,(H,22,26)
• InChIKey: GRCIIBUSTQNLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylpiperazin-1-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(4-methylpiperazin-1-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-6-(4-methyl-1-piperazinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.606863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6549523
• LogD (pH = 7.4): -1.0671813
• Log P: 1.7082088
• 摩尔折射率: 107.9819 cm^3
• 极化性: 40.77907 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.19
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5