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

• ChemBase编号: 818397
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: N1(c2ncc(C(=O)NCC3CN(CC(C)C)CC3)cc2)CCN(CC1)C(C)C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C22H37N5O/c1-17(2)15-25-8-7-19(16-25)13-24-22(28)20-5-6-21(23-14-20)27-11-9-26(10-12-27)18(3)4/h5-6,14,17-19H,7-13,15-16H2,1-4H3,(H,24,28)
• InChIKey: XHXMVEDWSBAPAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.606862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.389843
• LogD (pH = 7.4): -0.6449352
• Log P: 2.4815917
• 摩尔折射率: 117.1493 cm^3
• 极化性: 44.464375 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5