4-{4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazine-1-carbonyl}morpholine

• ChemBase编号: 817684
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCN(C(=O)N3CCOCC3)CC2)ncc1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C18H25N7O2/c1-14-15(13-22(2)21-14)16-3-4-19-17(20-16)23-5-7-24(8-6-23)18(26)25-9-11-27-12-10-25/h3-4,13H,5-12H2,1-2H3
• InChIKey: IUBKFPWNPQMQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazine-1-carbonyl}morpholine
• IUPAC传统名: 4-{4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperazine-1-carbonyl}morpholine
• 别名: 4-({4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-1-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3965381
• LogD (pH = 7.4): 0.39817047
• Log P: 0.3981913
• 摩尔折射率: 113.2219 cm^3
• 极化性: 39.137543 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.43
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2