2-[(2,6-dichlorophenyl)methyl]-N-(furan-2-ylmethyl)-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 388501
• 分子式: C18H15Cl2N3O3
• 平均质量: 392.236
• 单一同位素质量: 391.04904672
• SMILES: c1(C(=O)N(Cc2occc2)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1ccco1)C)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H15Cl2N3O3/c1-23(10-11-4-3-7-26-11)18(25)13-9-21-16(22-17(13)24)8-12-14(19)5-2-6-15(12)20/h2-7,9H,8,10H2,1H3,(H,21,22,24)
• InChIKey: NYWVYEJRBXPBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-N-(furan-2-ylmethyl)-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-N-(furan-2-ylmethyl)-4-hydroxy-N-methylpyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-N-(2-furylmethyl)-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.853474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.516422
• LogD (pH = 7.4): 4.5162754
• Log P: 4.516424
• 摩尔折射率: 99.8479 cm^3
• 极化性: 37.332947 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.25
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5