({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 324918
• 分子式: C19H23N3S
• 平均质量: 325.47102
• 单一同位素质量: 325.16126875
• SMILES: c1(cc(sc1)CN(Cc1c2c(nccc2)ccc1)C)CN(C)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C19H23N3S/c1-21(2)11-15-10-17(23-14-15)13-22(3)12-16-6-4-8-19-18(16)7-5-9-20-19/h4-10,14H,11-13H2,1-3H3
• InChIKey: KVJNTZPTCRSYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)(quinolin-5-ylmethyl)amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl(5-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.055393
• LogD (pH = 7.4): 1.3622361
• Log P: 3.6510484
• 摩尔折射率: 98.5672 cm^3
• 极化性: 39.35395 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.26
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6