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

• ChemBase编号: 461641
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: N1(C(=O)c2cnc(NCc3cn(nc3)CC)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1cnn(c1)CC
• InChI: InChI=1S/C21H32N6O/c1-5-19-15-25(9-10-27(19)16(3)4)21(28)18-7-8-20(23-13-18)22-11-17-12-24-26(6-2)14-17/h7-8,12-14,16,19H,5-6,9-11,15H2,1-4H3,(H,22,23)
• InChIKey: NUNIBDRLQNTCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[(1-ethylpyrazol-4-yl)methyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.880827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2693063
• LogD (pH = 7.4): 1.552022
• Log P: 2.1895425
• 摩尔折射率: 125.7051 cm^3
• 极化性: 42.617 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: 2.65
• LOG S: -4.15
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4