6-[(furan-2-ylmethyl)(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 573347
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(Cc2occc2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ccco1)C)NCCCc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-24(15-18-8-5-13-26-18)19-10-9-16(14-23-19)20(25)22-12-4-7-17-6-2-3-11-21-17/h2-3,5-6,8-11,13-14H,4,7,12,15H2,1H3,(H,22,25)
• InChIKey: ZGYBFAUQIFCRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(furan-2-ylmethyl)(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(furan-2-ylmethyl)(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(2-furylmethyl)(methyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.609592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.300072
• LogD (pH = 7.4): 2.4292576
• Log P: 2.4310575
• 摩尔折射率: 101.0097 cm^3
• 极化性: 37.76142 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.17
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8