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

• ChemBase编号: 547660
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(N(C2CCOCC2)C)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N(C1CCOCC1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)14-25-9-6-17(15-25)12-23-21(26)18-4-5-20(22-13-18)24(3)19-7-10-27-11-8-19/h4-5,13,16-17,19H,6-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: VYZNIQGHMLZSIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.61147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7082025
• LogD (pH = 7.4): -0.6464406
• Log P: 1.8222754
• 摩尔折射率: 110.4073 cm^3
• 极化性: 41.786545 Å^3
• 极化表面积: 57.7 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: 2.03
• LOG S: -4.18
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6