N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 349345
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c1(C(=O)NCCOCc2ccc(Cl)cc2)cnc(nc1)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H17ClN4O2/c20-17-3-1-14(2-4-17)13-26-10-9-22-19(25)16-11-23-18(24-12-16)15-5-7-21-8-6-15/h1-8,11-12H,9-10,13H2,(H,22,25)
• InChIKey: MLPABQWWTHCTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.112191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3465636
• LogD (pH = 7.4): 2.3484924
• Log P: 2.348518
• 摩尔折射率: 110.4125 cm^3
• 极化性: 38.432343 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.97
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7