N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 649168
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(ncc(CN2C(CCn3nccc3)CCCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C17H26N6/c1-21(2)17-18-12-15(13-19-17)14-22-9-4-3-6-16(22)7-11-23-10-5-8-20-23/h5,8,10,12-13,16H,3-4,6-7,9,11,14H2,1-2H3
• InChIKey: XPXYMTVWXPFVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8350058
• LogD (pH = 7.4): 0.9273031
• Log P: 1.977636
• 摩尔折射率: 105.3096 cm^3
• 极化性: 35.20923 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.03
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6