N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 751181
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CCn1nc(cc1)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1ccc(n1)C)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C26H35N5O4/c1-18-10-12-31(28-18)13-11-24(32)30(17-20-7-6-14-35-20)16-19-15-21-22(33-4)8-9-23(34-5)25(21)27-26(19)29(2)3/h8-10,12,15,20H,6-7,11,13-14,16-17H2,1-5H3
• InChIKey: PKEILDPNXJFHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5469851
• LogD (pH = 7.4): 2.5753834
• Log P: 2.5757573
• 摩尔折射率: 146.4096 cm^3
• 极化性: 52.70632 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.98
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 7