4-methoxy-N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 470888
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: c1(c(nc2c(c1)cc(cc2)C)N(Cc1[nH]ncc1)C)CN(C(=O)c1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2cc(C)ccc2nc1N(Cc1ccn[nH]1)C)CC1CCCO1
• InChI: InChI=1S/C29H33N5O3/c1-20-6-11-27-22(15-20)16-23(28(31-27)33(2)18-24-12-13-30-32-24)17-34(19-26-5-4-14-37-26)29(35)21-7-9-25(36-3)10-8-21/h6-13,15-16,26H,4-5,14,17-19H2,1-3H3,(H,30,32)
• InChIKey: OBYXECYNNVPZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-methoxy-N-({6-methyl-2-[methyl(2H-pyrazol-3-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-methoxy-N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]-3-quinolinyl}methyl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.976671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2248073
• LogD (pH = 7.4): 4.5719085
• Log P: 4.5788646
• 摩尔折射率: 146.1424 cm^3
• 极化性: 55.87549 Å^3
• 极化表面积: 83.58 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: 1
• Log P: 5.11
• LOG S: -6.31
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 8