6-(1-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 856454
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CC(c2nc([nH]c(=O)c2)C)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)c1cc(=O)[nH]c(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C20H30N6O2/c1-14-17(20(24(3)23-14)26-7-9-28-10-8-26)13-25-6-4-5-16(12-25)18-11-19(27)22-15(2)21-18/h11,16H,4-10,12-13H2,1-3H3,(H,21,22,27)
• InChIKey: QPCKWBNYEJBHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.22
• LOG S: -3.52
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.8089285
• LogD (pH = 7.4): -1.073768
• Log P: -0.16339688
• 摩尔折射率: 121.4544 cm^3
• 极化性: 41.158943 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.363593
• 质子受体: 6
• 质子供体: 1