N,N,5-trimethyl-2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase编号: 752933
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: n1c(N2CCN(Cc3[nH]nc(c3)C)CC2)ncc(c1N(C)C)C
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCN(CC1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H25N7/c1-12-10-17-16(18-15(12)21(3)4)23-7-5-22(6-8-23)11-14-9-13(2)19-20-14/h9-10H,5-8,11H2,1-4H3,(H,19,20)
• InChIKey: YLIBFNXEIRWCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-{4-[(5-methyl-2H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• 别名: N,N,5-trimethyl-2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.6091385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.564193
• LogD (pH = 7.4): 1.9260294
• Log P: 1.9796361
• 摩尔折射率: 95.6993 cm^3
• 极化性: 34.43008 Å^3
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.67
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 4