2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 708477
• 分子式: C17H17Cl2N3O3
• 平均质量: 382.24118
• 单一同位素质量: 381.06469678
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCC1COCC1
• InChI: InChI=1S/C17H17Cl2N3O3/c18-13-2-1-3-14(19)11(13)6-15-20-8-12(17(24)22-15)16(23)21-7-10-4-5-25-9-10/h1-3,8,10H,4-7,9H2,(H,21,23)(H,20,22,24)
• InChIKey: ZZLLKAGSBIJSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(oxolan-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-(tetrahydrofuran-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.862736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4669905
• LogD (pH = 7.4): 3.4668477
• Log P: 3.466993
• 摩尔折射率: 96.5414 cm^3
• 极化性: 36.376205 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5