dimethyl({[5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)thiophen-3-yl]methyl})amine

• ChemBase编号: 547888
• 分子式: C17H26N4S2
• 平均质量: 350.54514
• 单一同位素质量: 350.15988885
• SMILES: n1c(csc1C)CN1CCN(Cc2scc(c2)CN(C)C)CC1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C17H26N4S2/c1-14-18-16(13-22-14)10-20-4-6-21(7-5-20)11-17-8-15(12-23-17)9-19(2)3/h8,12-13H,4-7,9-11H2,1-3H3
• InChIKey: VSXXNIOXXDOKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)thiophen-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)thiophen-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-[5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-3-thienyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.420288
• LogD (pH = 7.4): 0.9338299
• Log P: 2.2038429
• 摩尔折射率: 99.8229 cm^3
• 极化性: 38.52295 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.41
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6