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

• ChemBase编号: 614612
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NC)cc1
• Canonical SMILES: CNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H23N5O/c1-18-16-7-6-14(13-19-16)17(23)22-11-3-2-5-15(22)8-12-21-10-4-9-20-21/h4,6-7,9-10,13,15H,2-3,5,8,11-12H2,1H3,(H,18,19)
• InChIKey: UQYNGMWMSABRHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1833467
• LogD (pH = 7.4): 1.3184257
• Log P: 1.3204753
• 摩尔折射率: 102.9502 cm^3
• 极化性: 33.812866 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4