[3-(1H-imidazol-1-yl)propyl][(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 445147
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(c(ccs1)C)CN(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: Cc1ccsc1CN(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C18H22N4S/c1-16-5-12-23-18(16)14-22(13-17-3-6-19-7-4-17)10-2-9-21-11-8-20-15-21/h3-8,11-12,15H,2,9-10,13-14H2,1H3
• InChIKey: NOVQHNKXJJYJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl][(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl][(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8328039
• LogD (pH = 7.4): 1.293672
• Log P: 2.8146327
• 摩尔折射率: 95.7934 cm^3
• 极化性: 36.489464 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -1.49
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8