N-(2-methoxyethyl)-2-(phenylamino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 391485
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-27-12-11-25(15-16-7-9-21-10-8-16)19(26)17-13-22-20(23-14-17)24-18-5-3-2-4-6-18/h2-10,13-14H,11-12,15H2,1H3,(H,22,23,24)
• InChIKey: UCCPYOICJAHJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(phenylamino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(phenylamino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(2-methoxyethyl)-N-(4-pyridinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.807431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8166593
• LogD (pH = 7.4): 1.9246436
• Log P: 1.9262649
• 摩尔折射率: 103.5255 cm^3
• 极化性: 38.859295 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.93
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8