4-{[({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)amino]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 832829
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n1c(scc1CNCc1c(OCCCN2CCN(CC2)C)cccc1)N
• Canonical SMILES: CN1CCN(CC1)CCCOc1ccccc1CNCc1csc(n1)N
• InChI: InChI=1S/C19H29N5OS/c1-23-8-10-24(11-9-23)7-4-12-25-18-6-3-2-5-16(18)13-21-14-17-15-26-19(20)22-17/h2-3,5-6,15,21H,4,7-14H2,1H3,(H2,20,22)
• InChIKey: WYQTVNCIGCKGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)amino]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-{[({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)amino]methyl}-1,3-thiazol-2-amine
• 别名: 4-[({2-[3-(4-methylpiperazin-1-yl)propoxy]benzyl}amino)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.674494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8940303
• LogD (pH = 7.4): 0.29158047
• Log P: 1.619709
• 摩尔折射率: 108.1763 cm^3
• 极化性: 41.763855 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -1.1
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 9