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

• ChemBase编号: 576007
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: N1(C(=O)c2cnc(NCCn3nc(cc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCCn1ccc(n1)C
• InChI: InChI=1S/C21H32N6O/c1-5-19-15-25(12-13-27(19)16(2)3)21(28)18-6-7-20(23-14-18)22-9-11-26-10-8-17(4)24-26/h6-8,10,14,16,19H,5,9,11-13,15H2,1-4H3,(H,22,23)
• InChIKey: NZAKJTVTPLWURN-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-(3-methyl-1H-pyrazol-1-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.716507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42370823
• LogD (pH = 7.4): 1.4033586
• Log P: 2.0413525
• 摩尔折射率: 125.0244 cm^3
• 极化性: 42.54124 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 3.01
• LOG S: -4.2
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5