N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 627742
• 分子式: C24H25N5O2S2
• 平均质量: 479.6176
• 单一同位素质量: 479.14496707
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)c1scnc1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C24H25N5O2S2/c1-15-26-18(13-32-15)12-28(2)23-17(8-16-4-7-20(31-3)9-21(16)27-23)11-29(19-5-6-19)24(30)22-10-25-14-33-22/h4,7-10,13-14,19H,5-6,11-12H2,1-3H3
• InChIKey: UUFQWBSFWTZVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0520186
• LogD (pH = 7.4): 3.5311666
• Log P: 3.5427954
• 摩尔折射率: 130.6122 cm^3
• 极化性: 50.266273 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.27
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7