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

• ChemBase编号: 400684
• 分子式: C25H27N5O2S2
• 平均质量: 493.64418
• 单一同位素质量: 493.16061713
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)OC)N(Cc2nc(sc2)C)C)C2CC2)nc(sc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C25H27N5O2S2/c1-15-26-19(13-33-15)12-29(3)24-18(9-17-5-8-21(32-4)10-22(17)28-24)11-30(20-6-7-20)25(31)23-14-34-16(2)27-23/h5,8-10,13-14,20H,6-7,11-12H2,1-4H3
• InChIKey: ZHEPOAKSHMHDQL-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]-2-methyl-1,3-thiazole-4-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]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]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): 3.4284976
• LogD (pH = 7.4): 3.9076421
• Log P: 3.919271
• 摩尔折射率: 134.8968 cm^3
• 极化性: 52.019085 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: 4.27
• LOG S: -4.36
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7