N-[2-(dimethylamino)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 452450
• 分子式: C29H35N5O
• 平均质量: 469.6211
• 单一同位素质量: 469.28416077
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)CCN(C)C)cc2c1c(ccc2)C)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)CCn1ccc(n1)C)Cc1cc2cccc(c2nc1c1cccc(c1)C)C)C
• InChI: InChI=1S/C29H35N5O/c1-21-8-6-10-24(18-21)29-26(19-25-11-7-9-22(2)28(25)30-29)20-33(17-16-32(4)5)27(35)13-15-34-14-12-23(3)31-34/h6-12,14,18-19H,13,15-17,20H2,1-5H3
• InChIKey: VTVSEFXMGAMZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9881823
• LogD (pH = 7.4): 3.7496283
• Log P: 4.8485723
• 摩尔折射率: 153.3521 cm^3
• 极化性: 57.15894 Å^3
• 极化表面积: 54.26 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: 5.22
• LOG S: -5.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8