(butan-2-yl)(pyridin-4-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 644470
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: n1(c2nccs2)c(CN(Cc2ccncc2)C(CC)C)ccc1
• Canonical SMILES: CCC(N(Cc1cccn1c1nccs1)Cc1ccncc1)C
• InChI: InChI=1S/C18H22N4S/c1-3-15(2)21(13-16-6-8-19-9-7-16)14-17-5-4-11-22(17)18-20-10-12-23-18/h4-12,15H,3,13-14H2,1-2H3
• InChIKey: VMJYRGZDKUWTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(pyridin-4-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (pyridin-4-ylmethyl)(sec-butyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-(pyridin-4-ylmethyl)-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8947499
• LogD (pH = 7.4): 2.592775
• Log P: 3.9419112
• 摩尔折射率: 105.0594 cm^3
• 极化性: 36.681652 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -1.98
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7