N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-cyclopropyl-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 788443
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H20ClN3O2/c1-12-16(10-21-17(22-12)14-4-5-14)18(23)20-8-9-24-11-13-2-6-15(19)7-3-13/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3,(H,20,23)
• InChIKey: ZULOIKXOHAEIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-cyclopropyl-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-cyclopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-cyclopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.529057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6547737
• LogD (pH = 7.4): 2.6548688
• Log P: 2.6548705
• 摩尔折射率: 93.7734 cm^3
• 极化性: 35.55248 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.03
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7