N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 661579
• 分子式: C27H31N5OS2
• 平均质量: 505.69794
• 单一同位素质量: 505.19700264
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(Cc1cscc1)C)CN(C(=O)CCn1nc(cc1)C)C1CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)C1CC1)N(Cc1cscc1)C
• InChI: InChI=1S/C27H31N5OS2/c1-19-8-11-31(29-19)12-9-26(33)32(23-5-6-23)17-22-14-21-4-7-24(34-3)15-25(21)28-27(22)30(2)16-20-10-13-35-18-20/h4,7-8,10-11,13-15,18,23H,5-6,9,12,16-17H2,1-3H3
• InChIKey: WGIDWEFMNPWYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)-N-{[2-[methyl(3-thienylmethyl)amino]-7-(methylthio)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.931419
• LogD (pH = 7.4): 5.0691304
• Log P: 5.0712075
• 摩尔折射率: 156.917 cm^3
• 极化性: 56.41696 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.38
• LOG S: -7.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9