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

• ChemBase编号: 701337
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1(C(=O)c2cnc(NCCn3nccc3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCCn1cccn1
• InChI: InChI=1S/C20H30N6O/c1-4-18-15-24(12-13-26(18)16(2)3)20(27)17-6-7-19(22-14-17)21-9-11-25-10-5-8-23-25/h5-8,10,14,16,18H,4,9,11-13,15H2,1-3H3,(H,21,22)
• InChIKey: BANWUPDTUJLIAL-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-(1H-pyrazol-1-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[2-(pyrazol-1-yl)ethyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.71652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5541556
• LogD (pH = 7.4): 1.2720001
• Log P: 1.9099823
• 摩尔折射率: 120.4329 cm^3
• 极化性: 40.78063 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: 2.74
• LOG S: -3.56
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5