N-cyclopropyl-N-({5,8-dimethoxy-2-[methyl(thiophen-2-ylmethyl)amino]quinolin-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 660863
• 分子式: C26H28N4O3S2
• 平均质量: 508.65552
• 单一同位素质量: 508.16028278
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)c(ccc3OC)OC)N(Cc2sccc2)C)C2CC2)nc(sc1)C
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1csc(n1)C)C1CC1)c(n2)N(Cc1cccs1)C)OC
• InChI: InChI=1S/C26H28N4O3S2/c1-16-27-21(15-35-16)26(31)30(18-7-8-18)13-17-12-20-22(32-3)9-10-23(33-4)24(20)28-25(17)29(2)14-19-6-5-11-34-19/h5-6,9-12,15,18H,7-8,13-14H2,1-4H3
• InChIKey: YYNAKYBYLUNTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({5,8-dimethoxy-2-[methyl(thiophen-2-ylmethyl)amino]quinolin-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({5,8-dimethoxy-2-[methyl(thiophen-2-ylmethyl)amino]quinolin-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-cyclopropyl-N-({5,8-dimethoxy-2-[methyl(2-thienylmethyl)amino]-3-quinolinyl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7884216
• LogD (pH = 7.4): 4.810858
• Log P: 4.8111515
• 摩尔折射率: 139.123 cm^3
• 极化性: 53.662994 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.36
• LOG S: -4.61
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7