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

• ChemBase编号: 466543
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(c2nc(nc(c2)O)C)CC1)C)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H27N5O2/c1-12-16(13(2)23(4)22-12)5-6-19(26)24-9-7-15(8-10-24)17-11-18(25)21-14(3)20-17/h11,15H,5-10H2,1-4H3,(H,20,21,25)
• InChIKey: WJTFRFFQYRKHIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7634417
• LogD (pH = 7.4): 1.765931
• Log P: 1.7659736
• 摩尔折射率: 112.1976 cm^3
• 极化性: 37.827393 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.38
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4