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

• ChemBase编号: 758775
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1cc(CN(Cc2[nH]ncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cccc(c1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C21H23N7O/c1-27(15-19-6-9-22-26-19)14-16-4-2-5-17(12-16)21-24-18(13-20(29)25-21)7-11-28-10-3-8-23-28/h2-6,8-10,12-13H,7,11,14-15H2,1H3,(H,22,26)(H,24,25,29)
• InChIKey: WAAZILQGLAUUKG-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-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenyl)-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.077185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42123577
• LogD (pH = 7.4): 1.1115526
• Log P: 1.261198
• 摩尔折射率: 125.6687 cm^3
• 极化性: 42.099266 Å^3
• 极化表面积: 91.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.66
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 8