[(5-fluoro-1H-indol-2-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 473664
• 分子式: C18H21FN4S
• 平均质量: 344.4495432
• 单一同位素质量: 344.14709591
• SMILES: c1(ncc(s1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)N1CCCC1
• Canonical SMILES: CN(Cc1[nH]c2c(c1)cc(cc2)F)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H21FN4S/c1-22(11-15-9-13-8-14(19)4-5-17(13)21-15)12-16-10-20-18(24-16)23-6-2-3-7-23/h4-5,8-10,21H,2-3,6-7,11-12H2,1H3
• InChIKey: CTWCKBKWPMYGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.733429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7207104
• LogD (pH = 7.4): 3.3886905
• Log P: 3.7899044
• 摩尔折射率: 96.8291 cm^3
• 极化性: 37.36244 Å^3
• 极化表面积: 35.16 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: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.78
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5