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

• ChemBase编号: 505685
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(NC)cc1
• Canonical SMILES: CNc1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H23N5O/c1-18-16-4-3-15(13-19-16)17(23)21-10-5-14(6-11-21)7-12-22-9-2-8-20-22/h2-4,8-9,13-14H,5-7,10-12H2,1H3,(H,18,19)
• InChIKey: PACUNORAKWQZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-methyl-5-({4-[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): 1.0482422
• LogD (pH = 7.4): 1.1837032
• Log P: 1.1857597
• 摩尔折射率: 103.2006 cm^3
• 极化性: 33.733986 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: 1.34
• LOG S: -4.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4