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

• ChemBase编号: 786790
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c([nH]c(=O)cc1C1CCNCC1)c1ccc(CN(Cc2[nH]ncc2)C)cc1
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCNCC1
• InChI: InChI=1S/C21H26N6O/c1-27(14-18-8-11-23-26-18)13-15-2-4-17(5-3-15)21-24-19(12-20(28)25-21)16-6-9-22-10-7-16/h2-5,8,11-12,16,22H,6-7,9-10,13-14H2,1H3,(H,23,26)(H,24,25,28)
• InChIKey: UBNUVOWZVBZZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.033594
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8435297
• LogD (pH = 7.4): -1.4399722
• Log P: 0.3122828
• 摩尔折射率: 112.7853 cm^3
• 极化性: 42.098877 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.57
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6