2,4-dimethoxy-6-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 671884
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H25N5O3/c1-11(2)13-9-14(22-21-13)12-5-7-23(8-6-12)17(24)15-10-16(25-3)20-18(19-15)26-4/h9-12H,5-8H2,1-4H3,(H,21,22)
• InChIKey: GLTYUKQSPFFCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,6-dimethoxypyrimidine
• 别名: 4-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,6-dimethoxypyrimidine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4829986
• LogD (pH = 7.4): 2.483782
• Log P: 2.483792
• 摩尔折射率: 98.6284 cm^3
• 极化性: 36.802876 Å^3
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.42
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 5