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

• ChemBase编号: 600488
• 分子式: C26H28N4O2S2
• 平均质量: 492.65612
• 单一同位素质量: 492.16536816
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)c1c(ccs1)C)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C26H28N4O2S2/c1-16-9-10-33-24(16)26(31)30(21-6-7-21)13-19-11-18-5-8-22(32-4)12-23(18)28-25(19)29(3)14-20-15-34-17(2)27-20/h5,8-12,15,21H,6-7,13-14H2,1-4H3
• InChIKey: REEWYYLWZJKFPP-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]-3-methylthiophene-2-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]-3-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6870933
• LogD (pH = 7.4): 5.166237
• Log P: 5.177866
• 摩尔折射率: 137.5508 cm^3
• 极化性: 52.885254 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.32
• LOG S: -4.83
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7