3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 823412
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H25N5O2/c1-11-15(12(2)22-21-11)4-5-18(25)23-8-6-14(7-9-23)16-10-17(24)20-13(3)19-16/h10,14H,4-9H2,1-3H3,(H,21,22)(H,19,20,24)
• InChIKey: SMEDRWALEZYESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7269477
• LogD (pH = 7.4): 1.7303326
• Log P: 1.7303867
• 摩尔折射率: 96.9816 cm^3
• 极化性: 36.070217 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.000708

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.1
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4