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

• ChemBase编号: 355552
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C(=O)(c1cnc(NC2CCN(CC2)C)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NC1CCN(CC1)C)C
• InChI: InChI=1S/C21H35N5O/c1-16(2)14-26-11-6-17(15-26)12-23-21(27)18-4-5-20(22-13-18)24-19-7-9-25(3)10-8-19/h4-5,13,16-17,19H,6-12,14-15H2,1-3H3,(H,22,24)(H,23,27)
• InChIKey: QBOZEYBBOHYRAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.63231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2189116
• LogD (pH = 7.4): -2.4450338
• Log P: 1.2526296
• 摩尔折射率: 113.1481 cm^3
• 极化性: 42.622173 Å^3
• 极化表面积: 60.5 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: 2
• Log P: 2.1
• LOG S: -3.48
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6