2-(ethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 353703
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: C(=O)(c1cnc(nc1)NCC)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)NCC)Cc1cccnc1
• InChI: InChI=1S/C16H21N5O2/c1-3-18-16-19-10-14(11-20-16)15(22)21(7-8-23-2)12-13-5-4-6-17-9-13/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,18,19,20)
• InChIKey: LCTTZZQOMGUASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(2-methoxyethyl)-N-(3-pyridinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.316348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24357611
• LogD (pH = 7.4): 0.3149146
• Log P: 0.31592518
• 摩尔折射率: 89.9817 cm^3
• 极化性: 32.968983 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: -0.73
• LOG S: -0.89
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8