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

• ChemBase编号: 657451
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(c1cnc(NC2CCNCC2)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NC1CCNCC1)C
• InChI: InChI=1S/C20H33N5O/c1-15(2)13-25-10-7-16(14-25)11-23-20(26)17-3-4-19(22-12-17)24-18-5-8-21-9-6-18/h3-4,12,15-16,18,21H,5-11,13-14H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: LEWOBWLPEGWPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-[(piperidin-4-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(piperidin-4-ylamino)pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6-(piperidin-4-ylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.63232
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.9090242
• LogD (pH = 7.4): -4.0958457
• Log P: 0.8695817
• 摩尔折射率: 107.8534 cm^3
• 极化性: 40.779694 Å^3
• 极化表面积: 69.29 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: 3
• Log P: 2.61
• LOG S: -4.05
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 7