N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 485739
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)CCn1ccc(n1)C)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C25H33N5O2/c1-19-6-7-23-21(16-19)17-22(25(26-23)28-10-4-5-11-28)18-29(14-15-32-3)24(31)9-13-30-12-8-20(2)27-30/h6-8,12,16-17H,4-5,9-11,13-15,18H2,1-3H3
• InChIKey: DOYNPKPNCQKPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.974902
• LogD (pH = 7.4): 3.3373482
• Log P: 3.3447542
• 摩尔折射率: 138.8542 cm^3
• 极化性: 49.43128 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.71
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8