6-[(2,2-dimethyloxan-4-yl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 489488
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC2CC(OCC2)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCOC(C1)(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C21H28N4O2/c1-21(2)14-18(10-13-27-21)25-19-9-8-16(15-24-19)20(26)23-12-5-7-17-6-3-4-11-22-17/h3-4,6,8-9,11,15,18H,5,7,10,12-14H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: DAHOEROLTJWGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,2-dimethyloxan-4-yl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2,2-dimethyloxan-4-yl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.636448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4992458
• LogD (pH = 7.4): 1.6669751
• Log P: 1.6694098
• 摩尔折射率: 107.3039 cm^3
• 极化性: 40.476246 Å^3
• 极化表面积: 76.14 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: 2.28
• LOG S: -5.86
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7