2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 615704
• 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)NCCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H17Cl2N5O2/c1-11-5-7-25(24-11)8-6-21-17(26)13-10-22-16(23-18(13)27)9-12-14(19)3-2-4-15(12)20/h2-5,7,10H,6,8-9H2,1H3,(H,21,26)(H,22,23,27)
• InChIKey: LAHZNMVRRZAVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(3-methylpyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.861216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8365242
• LogD (pH = 7.4): 3.8374233
• Log P: 3.8375826
• 摩尔折射率: 115.5316 cm^3
• 极化性: 39.033924 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: 3.12
• LOG S: -4.83
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6