methyl 3-(4-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 314310
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H25N5O3/c1-13-20-16(9-17(24)21-13)15-3-6-22(7-4-15)11-14-10-19-23(12-14)8-5-18(25)26-2/h9-10,12,15H,3-8,11H2,1-2H3,(H,20,21,24)
• InChIKey: TTZAUGDZBYKOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]methyl}-1H-pyrazol-1-yl)propanoate

理论计算性质

JChem

• Acid pKa: 12.693948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.013807
• LogD (pH = 7.4): 0.7505486
• Log P: 1.395972
• 摩尔折射率: 109.028 cm^3
• 极化性: 37.245785 Å^3
• 极化表面积: 93.37 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: 7
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.27
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7