N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 520600
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1c(ncnc1)C)N(CC1OCCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cncnc1C)CC1CCCO1
• InChI: InChI=1S/C20H25N3O3/c1-15-19(12-21-14-22-15)20(24)23(13-18-4-3-11-26-18)10-9-16-5-7-17(25-2)8-6-16/h5-8,12,14,18H,3-4,9-11,13H2,1-2H3
• InChIKey: BRESOGFIKIHBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7531279
• LogD (pH = 7.4): 1.7531499
• Log P: 1.7531501
• 摩尔折射率: 100.2711 cm^3
• 极化性: 38.111713 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7