5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-[(5-methylfuran-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 546098
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)c2cnc(NCc3oc(cc3)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1ccc(o1)CNc1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H25N5O2/c1-16-4-6-19(28-16)12-24-20-7-5-18(11-23-20)21(27)26-9-2-3-17(14-26)13-25-10-8-22-15-25/h4-8,10-11,15,17H,2-3,9,12-14H2,1H3,(H,23,24)
• InChIKey: GNEXYUGVRLSQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-[(5-methylfuran-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-[(5-methylfuran-2-yl)methyl]pyridin-2-amine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-[(5-methyl-2-furyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.600533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8772979
• LogD (pH = 7.4): 1.4523219
• Log P: 1.5223285
• 摩尔折射率: 109.5251 cm^3
• 极化性: 40.207 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.91
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6