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

• ChemBase编号: 734091
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(c1cnc(NC2CCOCC2)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NC1CCOCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)13-24-8-5-16(14-24)11-22-20(25)17-3-4-19(21-12-17)23-18-6-9-26-10-7-18/h3-4,12,15-16,18H,5-11,13-14H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: HVKYYNSAYSHNAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3738663
• LogD (pH = 7.4): -1.2829677
• Log P: 1.1870096
• 摩尔折射率: 106.1725 cm^3
• 极化性: 39.946526 Å^3
• 极化表面积: 66.49 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: 1.84
• LOG S: -3.96
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6