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

• ChemBase编号: 512901
• 分子式: C26H29N5O2S3
• 平均质量: 539.73576
• 单一同位素质量: 539.14833819
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(Cc1nc(sc1)C)C)CN(C(=O)c1scnc1)CC1OCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)CC1CCCO1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C26H29N5O2S3/c1-17-28-20(15-35-17)13-30(2)25-19(9-18-6-7-22(34-3)10-23(18)29-25)12-31(14-21-5-4-8-33-21)26(32)24-11-27-16-36-24/h6-7,9-11,15-16,21H,4-5,8,12-14H2,1-3H3
• InChIKey: YDNYHZUDFHLIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylsulfanyl)quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylsulfanyl)quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-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): 4.1462593
• LogD (pH = 7.4): 4.2797055
• Log P: 4.2817082
• 摩尔折射率: 147.9514 cm^3
• 极化性: 57.007088 Å^3
• 极化表面积: 71.45 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: 4.41
• LOG S: -5.4
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8