2,5,7-trimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 444073
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c2c(nc(c1)C)cc(cc2C)C)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C19H25N3O/c1-12-7-13(2)18-16(9-14(3)21-17(18)8-12)19(23)20-10-15-5-6-22(4)11-15/h7-9,15H,5-6,10-11H2,1-4H3,(H,20,23)
• InChIKey: ZSCIYYBENLWMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2,5,7-trimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-4-carboxamide
• 别名: 2,5,7-trimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.168481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78763753
• LogD (pH = 7.4): 0.82657295
• Log P: 2.4478247
• 摩尔折射率: 94.1976 cm^3
• 极化性: 36.947544 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.84
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3