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

• ChemBase编号: 390759
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCc2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)CNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H27N5O2/c1-17-6-8-20(29-17)16-24-21-9-7-18(15-23-21)22(28)27-13-3-2-5-19(27)10-14-26-12-4-11-25-26/h4,6-9,11-12,15,19H,2-3,5,10,13-14,16H2,1H3,(H,23,24)
• InChIKey: BDRNOTNKSQECHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.59685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.192486
• LogD (pH = 7.4): 2.3031313
• Log P: 2.3047564
• 摩尔折射率: 125.1034 cm^3
• 极化性: 42.03914 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.96
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7