2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 528051
• 分子式: C19H17Cl2N3O3
• 平均质量: 406.26258
• 单一同位素质量: 405.06469678
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H17Cl2N3O3/c1-11-5-6-12(27-11)7-8-22-18(25)14-10-23-17(24-19(14)26)9-13-15(20)3-2-4-16(13)21/h2-6,10H,7-9H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: HQJKJFYQHJQDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[2-(5-methyl-2-furyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.862688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.510415
• LogD (pH = 7.4): 4.5102725
• Log P: 4.510418
• 摩尔折射率: 104.9663 cm^3
• 极化性: 39.0897 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 4.03
• LOG S: -5.6
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6