2-methyl-6-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 576593
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(c2nc([nH]c(=O)c2)C)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C19H22N6O2/c1-12-20-14(10-18(26)21-12)13-5-3-8-25(11-13)19(27)16-9-15(22-23-16)17-6-4-7-24(17)2/h4,6-7,9-10,13H,3,5,8,11H2,1-2H3,(H,22,23)(H,20,21,26)
• InChIKey: QYTGASNACTXJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-{1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 2-methyl-6-(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.014805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42688736
• LogD (pH = 7.4): 0.4173183
• Log P: 0.42703527
• 摩尔折射率: 103.3943 cm^3
• 极化性: 39.04627 Å^3
• 极化表面积: 95.38 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.36
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 3