2-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 575336
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(CNC(=O)c2cnc(nc2)CC)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H19N5O2/c1-3-17-22-10-15(11-23-17)18(25)24-9-14-5-4-8-20-19(14)26-16-7-6-13(2)21-12-16/h4-8,10-12H,3,9H2,1-2H3,(H,24,25)
• InChIKey: MSFQZIXCMWUQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.039855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6199352
• LogD (pH = 7.4): 1.7557907
• Log P: 1.7578536
• 摩尔折射率: 97.3933 cm^3
• 极化性: 36.72316 Å^3
• 极化表面积: 89.89 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.88
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 6