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

• ChemBase编号: 767303
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)Nc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C18H22N4O2/c1-2-22(13-16-9-6-10-24-16)17(23)14-11-19-18(20-12-14)21-15-7-4-3-5-8-15/h3-5,7-8,11-12,16H,2,6,9-10,13H2,1H3,(H,19,20,21)
• InChIKey: JVIIRGKHODSKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxolan-2-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-(oxolan-2-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-ethyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.81091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2418313
• LogD (pH = 7.4): 2.2418349
• Log P: 2.2418365
• 摩尔折射率: 93.0296 cm^3
• 极化性: 34.965614 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 0.67
• LOG S: -2.15
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6