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

• ChemBase编号: 818431
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCCNC)cc1
• Canonical SMILES: CNCCNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H28N6O/c1-20-10-11-21-18-7-6-16(15-22-18)19(26)25-13-3-2-5-17(25)8-14-24-12-4-9-23-24/h4,6-7,9,12,15,17,20H,2-3,5,8,10-11,13-14H2,1H3,(H,21,22)
• InChIKey: IYSUYIAMCKTCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylamino)ethyl]-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-[2-(methylamino)ethyl]-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-methyl-N'-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2218697
• LogD (pH = 7.4): -1.1368446
• Log P: 0.9560719
• 摩尔折射率: 115.6746 cm^3
• 极化性: 39.019928 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.31
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 8