2-(ethylamino)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 746759
• 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)C(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccc(cc1)OC)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-3-22-20-23-12-16(13-24-20)19(26)25-18(15-8-10-21-11-9-15)14-4-6-17(27-2)7-5-14/h4-13,18H,3H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: MMZSVEZXOVKUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(4-methoxyphenyl)(4-pyridinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.743139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.659423
• LogD (pH = 7.4): 1.7642297
• Log P: 1.7657936
• 摩尔折射率: 104.7875 cm^3
• 极化性: 38.840645 Å^3
• 极化表面积: 89.03 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: 1.94
• LOG S: -2.21
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7