N-[(5-methylfuran-2-yl)methyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 684053
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCc2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)CNc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O2/c1-16-3-5-19(28-16)14-23-20-6-4-18(13-22-20)21(27)25-11-7-17(8-12-25)15-26-10-2-9-24-26/h2-6,9-10,13,17H,7-8,11-12,14-15H2,1H3,(H,22,23)
• InChIKey: KIYNOIPMSUIXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-[(5-methyl-2-furyl)methyl]-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.600855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6908283
• LogD (pH = 7.4): 1.8017952
• Log P: 1.8034258
• 摩尔折射率: 120.6758 cm^3
• 极化性: 40.12274 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: 1.93
• LOG S: -5.64
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6