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

• ChemBase编号: 629848
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2cnc(NCc3occc3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1ccco1
• InChI: InChI=1S/C20H28N4O2/c1-4-17-14-23(9-10-24(17)15(2)3)20(25)16-7-8-19(21-12-16)22-13-18-6-5-11-26-18/h5-8,11-12,15,17H,4,9-10,13-14H2,1-3H3,(H,21,22)
• InChIKey: WRYWRROLEHXKGI-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-(furan-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-(furan-2-ylmethyl)pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]-N-(2-furylmethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.598755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009403515
• LogD (pH = 7.4): 1.8279011
• Log P: 2.4651213
• 摩尔折射率: 104.444 cm^3
• 极化性: 39.072296 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.98
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6