2-(ethylamino)-N-[1-(6-methoxynaphthalen-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 766594
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C20H22N4O2/c1-4-21-20-22-11-17(12-23-20)19(25)24-13(2)14-5-6-16-10-18(26-3)8-7-15(16)9-14/h5-13H,4H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: QSKVMSRGKYBDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[1-(6-methoxynaphthalen-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[1-(6-methoxynaphthalen-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[1-(6-methoxy-2-naphthyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.789085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6051881
• LogD (pH = 7.4): 2.6052763
• Log P: 2.6052775
• 摩尔折射率: 103.5306 cm^3
• 极化性: 39.49241 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.29
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6