N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 334109
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)CC)c1cnc(nc1)c1ncccc1
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1ccccn1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C20H19ClN4O2/c1-3-25(13-14-10-16(21)7-8-18(14)27-2)20(26)15-11-23-19(24-12-15)17-6-4-5-9-22-17/h4-12H,3,13H2,1-2H3
• InChIKey: CTTOSFBAYOVFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.243946
• LogD (pH = 7.4): 3.2439833
• Log P: 3.2439837
• 摩尔折射率: 115.1055 cm^3
• 极化性: 40.25981 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 2.94
• LOG S: -4.5
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6