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

• ChemBase编号: 432632
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c([nH]c(=O)cc1c1cocc1)c1cc(CN(Cc2[nH]ncc2)C)ccc1
• Canonical SMILES: CN(Cc1[nH]ncc1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccoc1
• InChI: InChI=1S/C20H19N5O2/c1-25(12-17-5-7-21-24-17)11-14-3-2-4-15(9-14)20-22-18(10-19(26)23-20)16-6-8-27-13-16/h2-10,13H,11-12H2,1H3,(H,21,24)(H,22,23,26)
• InChIKey: NGEJSUBYTNGNJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.048221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11675234
• LogD (pH = 7.4): 1.4148037
• Log P: 1.5626402
• 摩尔折射率: 104.9369 cm^3
• 极化性: 38.618977 Å^3
• 极化表面积: 86.52 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: 1.78
• LOG S: -3.36
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6