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

• ChemBase编号: 715045
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NC2CC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)NC1CC1
• InChI: InChI=1S/C19H25N5O/c25-19(15-5-8-18(20-14-15)22-16-6-7-16)24-12-2-1-4-17(24)9-13-23-11-3-10-21-23/h3,5,8,10-11,14,16-17H,1-2,4,6-7,9,12-13H2,(H,20,22)
• InChIKey: PBBSCEYATWSCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-cyclopropyl-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-cyclopropyl-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): 1.6659863
• LogD (pH = 7.4): 1.7842846
• Log P: 1.7860398
• 摩尔折射率: 110.1614 cm^3
• 极化性: 36.766186 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6