N2-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 761940
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)N)C(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H21N5O3/c1-12-6-7-14(11-21-12)26-17-13(4-2-8-20-17)10-22-16(24)15-5-3-9-23(15)18(19)25/h2,4,6-8,11,15H,3,5,9-10H2,1H3,(H2,19,25)(H,22,24)
• InChIKey: LFNNHURHKATAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.379768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.025752984
• LogD (pH = 7.4): 0.10918188
• Log P: 0.11123193
• 摩尔折射率: 94.4704 cm^3
• 极化性: 36.378616 Å^3
• 极化表面积: 110.44 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: 2
• Log P: -1.36
• LOG S: -1.94
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5