4-[({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 857037
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: n1(c(c(c2c1cccc2)CNCc1nc(sc1)N)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CNCc1csc(n1)N)C
• InChI: InChI=1S/C18H24N4S/c1-12(2)10-22-13(3)16(15-6-4-5-7-17(15)22)9-20-8-14-11-23-18(19)21-14/h4-7,11-12,20H,8-10H2,1-3H3,(H2,19,21)
• InChIKey: IOBHYKOBIYSQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-[({[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• 别名: 4-({[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]amino}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.674494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2922437
• LogD (pH = 7.4): 3.014151
• Log P: 3.617959
• 摩尔折射率: 97.6556 cm^3
• 极化性: 38.302418 Å^3
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.25
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6