5-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 546389
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(N2CCC(CC2)CCn2nccc2)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C15H22N6/c1-12-11-17-15(16)19-14(12)20-8-3-13(4-9-20)5-10-21-7-2-6-18-21/h2,6-7,11,13H,3-5,8-10H2,1H3,(H2,16,17,19)
• InChIKey: VJAJANIFJLTHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 5-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.624773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9401341
• LogD (pH = 7.4): 2.0124962
• Log P: 2.1804764
• 摩尔折射率: 97.0724 cm^3
• 极化性: 31.065924 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.55
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4