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

• ChemBase编号: 724059
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c([nH]c(=O)cc1C(C)C)c1ccc(CN(CCc2cnccc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(C)C)CCc1cccnc1
• InChI: InChI=1S/C22H26N4O/c1-16(2)20-13-21(27)25-22(24-20)19-8-6-18(7-9-19)15-26(3)12-10-17-5-4-11-23-14-17/h4-9,11,13-14,16H,10,12,15H2,1-3H3,(H,24,25,27)
• InChIKey: YBJHXZIMDOSMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.82

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.358815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.061296992
• LogD (pH = 7.4): 1.532392
• Log P: 2.6369848
• 摩尔折射率: 110.5883 cm^3
• 极化性: 41.692017 Å^3
• 极化表面积: 57.59 Å^2