7-methoxy-2-[2-(methoxymethyl)pyrimidin-5-yl]-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 486555
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)NC(C)C)c2c(nc(c1)c1cnc(nc1)COC)cc(cc2)OC
• Canonical SMILES: COCc1ncc(cn1)c1nc2cc(OC)ccc2c(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H22N4O3/c1-12(2)23-20(25)16-8-17(13-9-21-19(11-26-3)22-10-13)24-18-7-14(27-4)5-6-15(16)18/h5-10,12H,11H2,1-4H3,(H,23,25)
• InChIKey: PLFVLWMMJFIRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-2-[2-(methoxymethyl)pyrimidin-5-yl]-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-7-methoxy-2-[2-(methoxymethyl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N-isopropyl-7-methoxy-2-[2-(methoxymethyl)-5-pyrimidinyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.328996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.100813
• LogD (pH = 7.4): 2.1008892
• Log P: 2.1008902
• 摩尔折射率: 102.0913 cm^3
• 极化性: 41.367065 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.68
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 6