N-(furan-2-ylmethyl)-2-methyl-N-(3-methylbutan-2-yl)-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 472412
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2occc2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CC(C(N(C(=O)c1cnc(nc1c1ccccc1)C)Cc1ccco1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-15(2)16(3)25(14-19-11-8-12-27-19)22(26)20-13-23-17(4)24-21(20)18-9-6-5-7-10-18/h5-13,15-16H,14H2,1-4H3
• InChIKey: UQGVXONGXQJOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-methyl-N-(3-methylbutan-2-yl)-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-methyl-N-(3-methylbutan-2-yl)-4-phenylpyrimidine-5-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2633014
• LogD (pH = 7.4): 4.2634597
• Log P: 4.2634616
• 摩尔折射率: 106.1492 cm^3
• 极化性: 41.60888 Å^3
• 极化表面积: 59.23 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: 3.01
• LOG S: -4.42
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6