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

• ChemBase编号: 711604
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1cc(CN(C(c2cnccc2)C)C)ccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C23H28N4O/c1-4-5-11-21-14-22(28)26-23(25-21)19-9-6-8-18(13-19)16-27(3)17(2)20-10-7-12-24-15-20/h6-10,12-15,17H,4-5,11,16H2,1-3H3,(H,25,26,28)
• InChIKey: YNCDMEQGAFRQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-[3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-[3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-butyl-2-(3-{[methyl(1-pyridin-3-ylethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.123759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2027661
• LogD (pH = 7.4): 2.9694123
• Log P: 3.5372834
• 摩尔折射率: 114.9825 cm^3
• 极化性: 43.61204 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8