5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[2-(furan-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 682124
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)c2cnc(NCCc3occc3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCCc1ccco1
• InChI: InChI=1S/C21H30N4O2/c1-4-18-15-24(11-12-25(18)16(2)3)21(26)17-7-8-20(23-14-17)22-10-9-19-6-5-13-27-19/h5-8,13-14,16,18H,4,9-12,15H2,1-3H3,(H,22,23)
• InChIKey: TUNOCAJFNRKFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[2-(furan-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[2-(furan-2-yl)ethyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[2-(2-furyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.058976315
• LogD (pH = 7.4): 1.8869075
• Log P: 2.525081
• 摩尔折射率: 109.3094 cm^3
• 极化性: 40.839527 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.73
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5