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

• ChemBase编号: 835727
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H22N6O/c1-12-14(11-18-16(17)20-12)15(23)22-9-3-2-5-13(22)6-10-21-8-4-7-19-21/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H2,17,18,20)
• InChIKey: RYCVSIKMWSSROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.990605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.526492
• LogD (pH = 7.4): 0.528605
• Log P: 0.528632
• 摩尔折射率: 100.502 cm^3
• 极化性: 32.86701 Å^3
• 极化表面积: 89.93 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: 0.2
• LOG S: -2.97
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4