N-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N-methylthian-4-amine

• ChemBase编号: 536407
• 分子式: C21H35N3S
• 平均质量: 361.5877
• 单一同位素质量: 361.25516914
• SMILES: c1(cc(c(cc1C)C)CN1CCN(CC1)C)CN(C1CCSCC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN(C2CCSCC2)C)c(cc1C)C
• InChI: InChI=1S/C21H35N3S/c1-17-13-18(2)20(16-24-9-7-22(3)8-10-24)14-19(17)15-23(4)21-5-11-25-12-6-21/h13-14,21H,5-12,15-16H2,1-4H3
• InChIKey: ZOPBKJJHSPFBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N-methylthian-4-amine
• IUPAC传统名: N-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N-methylthian-4-amine
• 别名: N-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.703687
• LogD (pH = 7.4): 0.18480083
• Log P: 3.5826619
• 摩尔折射率: 113.729 cm^3
• 极化性: 44.02977 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.13
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5