5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyrimidin-2-amine

• ChemBase编号: 382412
• 分子式: C18H24FN5
• 平均质量: 329.4150632
• 单一同位素质量: 329.20157401
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2cnc(nc2)N)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H24FN5/c1-23(11-14-9-21-18(20)22-10-14)16-6-4-8-24(13-16)12-15-5-2-3-7-17(15)19/h2-3,5,7,9-10,16H,4,6,8,11-13H2,1H3,(H2,20,21,22)
• InChIKey: ILFLCUMMLLHEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyrimidin-2-amine
• 别名: 5-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8424443
• LogD (pH = 7.4): 0.93392897
• Log P: 2.1923764
• 摩尔折射率: 95.9707 cm^3
• 极化性: 35.972965 Å^3
• 极化表面积: 58.28 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -1.5
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5