N,N,8-trimethyl-2-[2-(3-methylbutyl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 615245
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)CCC(C)C)c(ccc2)C
• Canonical SMILES: CC(CCc1ncc(cn1)c1cc(C(=O)N(C)C)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C22H26N4O/c1-14(2)9-10-20-23-12-16(13-24-20)19-11-18(22(27)26(4)5)17-8-6-7-15(3)21(17)25-19/h6-8,11-14H,9-10H2,1-5H3
• InChIKey: AUQXHERBOMTTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,8-trimethyl-2-[2-(3-methylbutyl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,8-trimethyl-2-[2-(3-methylbutyl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N,8-trimethyl-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): 4.2989454
• LogD (pH = 7.4): 4.2990375
• Log P: 4.2990384
• 摩尔折射率: 108.3227 cm^3
• 极化性: 43.593258 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: 3.61
• LOG S: -4.92
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5