2-ethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

• ChemBase编号: 660439
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1cnc(nc1)CC)N(CC1OCCC1)CCOc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-2-19-21-13-16(14-22-19)20(24)23(15-18-9-6-11-25-18)10-12-26-17-7-4-3-5-8-17/h3-5,7-8,13-14,18H,2,6,9-12,15H2,1H3
• InChIKey: VECDNMTWGIQPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(2-phenoxyethyl)-N-(tetrahydro-2-furanylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3678885
• LogD (pH = 7.4): 2.3679004
• Log P: 2.3679006
• 摩尔折射率: 99.6523 cm^3
• 极化性: 38.11477 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 1.16
• LOG S: -2.78
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8