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

• ChemBase编号: 683368
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)CN(CC1)C
• Canonical SMILES: CN1CCC(C1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-5-6-16(11-20-13)24-18-14(4-3-8-19-18)10-21-17(23)15-7-9-22(2)12-15/h3-6,8,11,15H,7,9-10,12H2,1-2H3,(H,21,23)
• InChIKey: QOTVGEQBCWIMLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.858595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5290437
• LogD (pH = 7.4): -0.9200802
• Log P: 0.9065955
• 摩尔折射率: 91.7785 cm^3
• 极化性: 35.52118 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.02
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5