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

• ChemBase编号: 570320
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c([nH]c(=O)cc1C(C)C)c1ccc(CN(Cc2cn(nc2)C)CC)cc1
• Canonical SMILES: CCN(Cc1cnn(c1)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C21H27N5O/c1-5-26(14-17-11-22-25(4)12-17)13-16-6-8-18(9-7-16)21-23-19(15(2)3)10-20(27)24-21/h6-12,15H,5,13-14H2,1-4H3,(H,23,24,27)
• InChIKey: UIHWSKJNZAQOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({ethyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenyl]-6-isopropyl-3H-pyrimidin-4-one
• 别名: 2-[4-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-isopropylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.107041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41054678
• LogD (pH = 7.4): 2.167855
• Log P: 2.6166086
• 摩尔折射率: 121.6422 cm^3
• 极化性: 41.221252 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7