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

• ChemBase编号: 576221
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1(C(=O)c2cnc(NCc3cn(nc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1cnn(c1)C
• InChI: InChI=1S/C20H30N6O/c1-5-18-14-25(8-9-26(18)15(2)3)20(27)17-6-7-19(22-12-17)21-10-16-11-23-24(4)13-16/h6-7,11-13,15,18H,5,8-10,14H2,1-4H3,(H,21,22)
• InChIKey: UIYABPSVBPIZAO-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-[(1-methyl-1H-pyrazol-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
• 别名: 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

• Acid pKa: 18.88084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62611943
• LogD (pH = 7.4): 1.1952139
• Log P: 1.8327346
• 摩尔折射率: 120.9565 cm^3
• 极化性: 40.776573 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4