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

• ChemBase编号: 745033
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1c(CN(Cc2n[nH]c(c2)C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc(CC(C)C)cc(=O)[nH]1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C21H27N5O/c1-14(2)9-17-11-20(27)23-21(22-17)19-8-6-5-7-16(19)12-26(4)13-18-10-15(3)24-25-18/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,24,25)(H,22,23,27)
• InChIKey: VUMSVMCMRIAZKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.061897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5760896
• LogD (pH = 7.4): 2.9080918
• Log P: 3.0523605
• 摩尔折射率: 110.9831 cm^3
• 极化性: 41.224365 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 2.44
• LOG S: -3.94
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7