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

• ChemBase编号: 750808
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C(=O)c2cnc(N(CC)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N(CC)C
• InChI: InChI=1S/C18H30N4O/c1-6-16-13-21(10-11-22(16)14(3)4)18(23)15-8-9-17(19-12-15)20(5)7-2/h8-9,12,14,16H,6-7,10-11,13H2,1-5H3
• InChIKey: IFFRGDQDJUJPIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2286758
• LogD (pH = 7.4): 2.0360875
• Log P: 2.672475
• 摩尔折射率: 96.4239 cm^3
• 极化性: 36.297565 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -2.43
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2