2-[(2,6-dichlorophenyl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 787452
• 分子式: C18H17Cl2N5O2
• 平均质量: 406.26588
• 单一同位素质量: 405.07593017
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H17Cl2N5O2/c1-2-25-10-11(8-23-25)7-22-17(26)13-9-21-16(24-18(13)27)6-12-14(19)4-3-5-15(12)20/h3-5,8-10H,2,6-7H2,1H3,(H,22,26)(H,21,24,27)
• InChIKey: LWFCPDJVPZGDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8550825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9176743
• LogD (pH = 7.4): 3.9176035
• Log P: 3.9177523
• 摩尔折射率: 116.2123 cm^3
• 极化性: 39.030304 Å^3
• 极化表面积: 92.93 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: 2.96
• LOG S: -4.69
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6