2-ethyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 774981
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(Cc1cc(ccc1)C)CC1OCCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1cccc(c1)C)CC1CCCO1
• InChI: InChI=1S/C20H25N3O2/c1-3-19-21-11-17(12-22-19)20(24)23(14-18-8-5-9-25-18)13-16-7-4-6-15(2)10-16/h4,6-7,10-12,18H,3,5,8-9,13-14H2,1-2H3
• InChIKey: JCCVBKCYEKOZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(3-methylbenzyl)-N-(tetrahydro-2-furanylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9948928
• LogD (pH = 7.4): 2.9949048
• Log P: 2.994905
• 摩尔折射率: 98.7539 cm^3
• 极化性: 37.349083 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.98
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6