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

• ChemBase编号: 731044
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCc2cn(nc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)CNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H27N7O/c1-26-16-17(14-25-26)13-22-20-7-6-18(15-23-20)21(29)28-11-3-2-5-19(28)8-12-27-10-4-9-24-27/h4,6-7,9-10,14-16,19H,2-3,5,8,11-13H2,1H3,(H,22,23)
• InChIKey: WTBHFWFIDWVYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.879648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3560337
• LogD (pH = 7.4): 1.4711087
• Log P: 1.4728085
• 摩尔折射率: 136.4662 cm^3
• 极化性: 41.97931 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.64
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7