1-{4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 775858
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-10-17(11(2)20-18(10)12(3)24)19(26)23-7-5-14(6-8-23)15-9-16(25)22-13(4)21-15/h9,14,20H,5-8H2,1-4H3,(H,21,22,25)
• InChIKey: ZIHZUCANUFXQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 11.874337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5965275
• LogD (pH = 7.4): 1.5965255
• Log P: 1.5965395
• 摩尔折射率: 100.1306 cm^3
• 极化性: 36.831974 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.92
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3