2-(ethylamino)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 852474
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N(Cc1c(c(c(cn1)C)OC)C)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ncc(c(c1C)OC)C)C
• InChI: InChI=1S/C17H23N5O2/c1-6-18-17-20-8-13(9-21-17)16(23)22(4)10-14-12(3)15(24-5)11(2)7-19-14/h7-9H,6,10H2,1-5H3,(H,18,20,21)
• InChIKey: JOEIQGMAKQWQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.319897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36287984
• LogD (pH = 7.4): 1.2566656
• Log P: 1.313544
• 摩尔折射率: 94.9616 cm^3
• 极化性: 34.640453 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 1.97
• LOG S: -3.28
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6