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

• ChemBase编号: 738131
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c([nH]c(=O)cc1C1CCOCC1)c1cc(CN(Cc2[nH]ncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-26(14-18-5-8-22-25-18)13-15-3-2-4-17(11-15)21-23-19(12-20(27)24-21)16-6-9-28-10-7-16/h2-5,8,11-12,16H,6-7,9-10,13-14H2,1H3,(H,22,25)(H,23,24,27)
• InChIKey: VFSAZNNNNXKVBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28881356
• LogD (pH = 7.4): 1.2437956
• Log P: 1.39336
• 摩尔折射率: 111.1044 cm^3
• 极化性: 41.26493 Å^3
• 极化表面积: 82.61 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: 2
• Log P: 0.73
• LOG S: -2.59
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6