N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 369321
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1C)c1ccccc1)Cc1ccco1)CO
• InChI: InChI=1S/C21H23N3O3/c1-3-17(14-25)24(13-18-10-7-11-27-18)21(26)19-12-22-20(23-15(19)2)16-8-5-4-6-9-16/h4-12,17,25H,3,13-14H2,1-2H3
• InChIKey: IVUBQYNXXDPRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-2-phenylpyrimidine-5-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-4-methyl-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8407931
• LogD (pH = 7.4): 2.8408315
• Log P: 2.840832
• 摩尔折射率: 113.8353 cm^3
• 极化性: 39.696804 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 2.89
• LOG S: -4.33
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7