N,N,3,6-tetramethyl-2-[2-(3-methylbutyl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 633840
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(nc1)CCC(C)C)C)C(=O)N(C)C
• Canonical SMILES: CC(CCc1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)N(C)C)C)C
• InChI: InChI=1S/C23H28N4O/c1-14(2)7-10-20-24-12-17(13-25-20)22-16(4)21(23(28)27(5)6)18-11-15(3)8-9-19(18)26-22/h8-9,11-14H,7,10H2,1-6H3
• InChIKey: NOSYNPSKLQSHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3,6-tetramethyl-2-[2-(3-methylbutyl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,3,6-tetramethyl-2-[2-(3-methylbutyl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N,3,6-tetramethyl-2-[2-(3-methylbutyl)pyrimidin-5-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7986517
• LogD (pH = 7.4): 4.798843
• Log P: 4.7988453
• 摩尔折射率: 113.3639 cm^3
• 极化性: 45.356537 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.19
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5