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

• ChemBase编号: 692874
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(CNC(=O)C(CN2CCCC2)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(C(CN1CCCC1)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C20H26N4O2/c1-15(14-24-10-3-4-11-24)19(25)23-12-17-6-5-9-21-20(17)26-18-8-7-16(2)22-13-18/h5-9,13,15H,3-4,10-12,14H2,1-2H3,(H,23,25)
• InChIKey: YJPZFZQLSGFXCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7919002
• LogD (pH = 7.4): -0.61048543
• Log P: 1.7859259
• 摩尔折射率: 101.0511 cm^3
• 极化性: 39.203213 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7