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

• ChemBase编号: 377804
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: N1(C(=O)c2cnc(N(Cc3cn(nc3)C)CC)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N(Cc1cnn(c1)C)CC
• InChI: InChI=1S/C22H34N6O/c1-6-20-16-27(10-11-28(20)17(3)4)22(29)19-8-9-21(23-13-19)26(7-2)15-18-12-24-25(5)14-18/h8-9,12-14,17,20H,6-7,10-11,15-16H2,1-5H3
• InChIKey: HNEZDHVOFIFHMZ-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-[(1-methyl-1H-pyrazol-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: N-ethyl-5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
• 别名: N-ethyl-5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3911356
• LogD (pH = 7.4): 2.1895719
• Log P: 2.8248084
• 摩尔折射率: 129.9399 cm^3
• 极化性: 44.45755 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.32
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4