N-(3-aminopropyl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 584906
• 分子式: C15H16Cl2N4O2
• 平均质量: 355.21914
• 单一同位素质量: 354.06503113
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCCN
• Canonical SMILES: NCCCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H16Cl2N4O2/c16-11-3-1-4-12(17)9(11)7-13-20-8-10(15(23)21-13)14(22)19-6-2-5-18/h1,3-4,8H,2,5-7,18H2,(H,19,22)(H,20,21,23)
• InChIKey: WUBDECYPLZBJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-aminopropyl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-(3-aminopropyl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: N-(3-aminopropyl)-2-(2,6-dichlorobenzyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.896604
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.40172574
• LogD (pH = 7.4): 0.47182012
• Log P: 2.5306418
• 摩尔折射率: 90.7629 cm^3
• 极化性: 34.22269 Å^3
• 极化表面积: 101.13 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: 3
• Log P: 2.04
• LOG S: -3.53
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6