2-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 749444
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(c1cnc(nc1)CC)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c1-2-17-20-11-14(12-21-17)18(24)22-13-16(15-5-3-4-6-19-15)23-7-9-25-10-8-23/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,22,24)
• InChIKey: IMENVHRLULBSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.175924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6943144
• LogD (pH = 7.4): 0.7503595
• Log P: 0.75112414
• 摩尔折射率: 94.7211 cm^3
• 极化性: 36.225628 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -0.67
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6