2-(ethylamino)-N-methyl-N-(quinolin-8-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 543571
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: C(=O)(N(Cc1c2ncccc2ccc1)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C18H19N5O/c1-3-19-18-21-10-15(11-22-18)17(24)23(2)12-14-7-4-6-13-8-5-9-20-16(13)14/h4-11H,3,12H2,1-2H3,(H,19,21,22)
• InChIKey: XKIHYBPHTJXJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-(quinolin-8-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-(quinolin-8-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-methyl-N-(8-quinolinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.321057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7211624
• LogD (pH = 7.4): 1.7380084
• Log P: 1.7382277
• 摩尔折射率: 95.0164 cm^3
• 极化性: 36.08862 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.06
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5