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

• ChemBase编号: 430717
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(=O)c2cnc(NC)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NC
• InChI: InChI=1S/C16H26N4O/c1-5-14-11-19(8-9-20(14)12(2)3)16(21)13-6-7-15(17-4)18-10-13/h6-7,10,12,14H,5,8-9,11H2,1-4H3,(H,17,18)
• InChIKey: OEAWUALVQYYUQO-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-methylpyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-methylpyridin-2-amine
• 别名: 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: 1
• LogD (pH = 5.5): -0.79242074
• LogD (pH = 7.4): 1.0416627
• Log P: 1.6804014
• 摩尔折射率: 87.4405 cm^3
• 极化性: 32.61407 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.29
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1