N-[2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 461116
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccc2c(n1)ccc(c2)NC(=O)C)Cc1cscc1)C
• InChI: InChI=1S/C21H26N4OS/c1-16(26)22-19-6-7-21-18(12-19)4-5-20(23-21)14-25(10-9-24(2)3)13-17-8-11-27-15-17/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,22,26)
• InChIKey: KNMTXXQHXZKYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-[2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)quinolin-6-yl]acetamide
• 别名: N-(2-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}quinolin-6-yl)acetamide

理论计算性质

JChem

• 极化性: 44.18146 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.312736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3531995
• LogD (pH = 7.4): 1.1962277
• Log P: 2.915039
• 摩尔折射率: 112.6003 cm^3

Provided by Chembridge

• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.82