N-ethyl-N-[1-(4-methoxyphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 445446
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N(C(c1ccc(cc1)OC)CC)CC)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1)c1cccnc1)CC)c1ccc(cc1)OC
• InChI: InChI=1S/C22H24N4O2/c1-4-20(16-8-10-19(28-3)11-9-16)26(5-2)22(27)18-14-24-21(25-15-18)17-7-6-12-23-13-17/h6-15,20H,4-5H2,1-3H3
• InChIKey: PTTFXOASRJZILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1880724
• LogD (pH = 7.4): 3.19628
• Log P: 3.1963859
• 摩尔折射率: 119.6155 cm^3
• 极化性: 42.075893 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 2.72
• LOG S: -4.27
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7