2-(ethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 698053
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C19H21N5O2/c1-4-20-19-22-10-14(11-23-19)18(25)24(2)12-13-7-8-16(26-3)17-15(13)6-5-9-21-17/h5-11H,4,12H2,1-3H3,(H,20,22,23)
• InChIKey: GULAOIDNJHNPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.321097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5800339
• LogD (pH = 7.4): 1.58055
• Log P: 1.5805565
• 摩尔折射率: 101.4796 cm^3
• 极化性: 38.60482 Å^3
• 极化表面积: 80.24 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: 2.28
• LOG S: -3.71
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6