[(5-fluoro-1H-indol-2-yl)methyl](methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 659605
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(Cc1nc(ncc1)C(C)C)C
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H21FN4/c1-12(2)18-20-7-6-15(22-18)10-23(3)11-16-9-13-8-14(19)4-5-17(13)21-16/h4-9,12,21H,10-11H2,1-3H3
• InChIKey: YUXWZSKRPHYBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl][(2-isopropylpyrimidin-4-yl)methyl]methylamine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-[(2-isopropylpyrimidin-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.7334175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.518757
• LogD (pH = 7.4): 3.6276917
• Log P: 3.6990836
• 摩尔折射率: 90.3616 cm^3
• 极化性: 35.484867 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.52
• LOG S: -2.62
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5