N-propyl-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 625942
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: N1(Cc2cnc(nc2)NCCC)C(CCN2CCCC2)CCCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C19H33N5/c1-2-9-20-19-21-14-17(15-22-19)16-24-12-4-3-7-18(24)8-13-23-10-5-6-11-23/h14-15,18H,2-13,16H2,1H3,(H,20,21,22)
• InChIKey: FUUWURXOHUAUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-propyl-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: N-propyl-5-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.87195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4689257
• LogD (pH = 7.4): -0.25950268
• Log P: 2.4165616
• 摩尔折射率: 102.9151 cm^3
• 极化性: 38.903957 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.84
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 8