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

• ChemBase编号: 822303
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N(Cc2ccncc2)CCOC)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1c1ccccc1)N)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-27-12-11-25(14-15-7-9-22-10-8-15)19(26)17-13-23-20(21)24-18(17)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H2,21,23,24)
• InChIKey: KMRJLYSGPNPFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-methoxyethyl)-4-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(2-methoxyethyl)-4-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-(2-methoxyethyl)-4-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.801022
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5796635
• LogD (pH = 7.4): 1.6888539
• Log P: 1.6904888
• 摩尔折射率: 104.5039 cm^3
• 极化性: 40.21662 Å^3
• 极化表面积: 94.23 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: 1
• Log P: 0.45
• LOG S: -0.93
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 7