2-(ethylamino)-N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 605285
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N(C(=O)c1cnc(nc1)NCC)(Cc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccc(cc1)O)Cc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-2-22-20-23-11-17(12-24-20)19(27)25(14-16-4-3-9-21-10-16)13-15-5-7-18(26)8-6-15/h3-12,26H,2,13-14H2,1H3,(H,22,23,24)
• InChIKey: SNNGCILVFGJSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(4-hydroxybenzyl)-N-(3-pyridinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.488848
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7114263
• LogD (pH = 7.4): 1.7792934
• Log P: 1.7838085
• 摩尔折射率: 105.5317 cm^3
• 极化性: 38.77184 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -1.49
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7