N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 344300
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(CNC(=O)C(N2CCCC2)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(C(N1CCCC1)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-7-8-17(13-21-14)25-19-16(6-5-9-20-19)12-22-18(24)15(2)23-10-3-4-11-23/h5-9,13,15H,3-4,10-12H2,1-2H3,(H,22,24)
• InChIKey: DKVRFAHTSFGTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(pyrrolidin-1-yl)propanamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.6977005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9384692
• LogD (pH = 7.4): 0.947155
• Log P: 1.574691
• 摩尔折射率: 96.2711 cm^3
• 极化性: 37.36193 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.03
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6