2-[2-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)phenyl]-6-(oxolan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 847768
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nc(cc(=O)[nH]1)C1OCCC1)c1c(CN(Cc2cc(ncc2)C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc(cc(=O)[nH]1)C1CCCO1)Cc1ccnc(c1)C
• InChI: InChI=1S/C23H26N4O2/c1-16-12-17(9-10-24-16)14-27(2)15-18-6-3-4-7-19(18)23-25-20(13-22(28)26-23)21-8-5-11-29-21/h3-4,6-7,9-10,12-13,21H,5,8,11,14-15H2,1-2H3,(H,25,26,28)
• InChIKey: HOZFJEDSJKJUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)phenyl]-6-(oxolan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[2-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)phenyl]-6-(oxolan-2-yl)-3H-pyrimidin-4-one
• 别名: 2-[2-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)phenyl]-6-(tetrahydrofuran-2-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.091055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39011145
• LogD (pH = 7.4): 1.3857658
• Log P: 1.897389
• 摩尔折射率: 114.9353 cm^3
• 极化性: 43.48079 Å^3
• 极化表面积: 66.82 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: 1
• Log P: 1.05
• LOG S: -1.65
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6