N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 715924
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(c(C(=O)NCC(c2occc2)N(C)C)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CN(C(c1ccco1)CNC(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H22N4O3/c1-13-6-8-14(9-7-13)18-21-11-15(20(26)23-18)19(25)22-12-16(24(2)3)17-5-4-10-27-17/h4-11,16H,12H2,1-3H3,(H,22,25)(H,21,23,26)
• InChIKey: HAHZZLJMZUKSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-furyl)ethyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.80077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.769856
• LogD (pH = 7.4): 3.4027884
• Log P: 3.751068
• 摩尔折射率: 114.1369 cm^3
• 极化性: 39.372715 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.27
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6