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

• ChemBase编号: 752098
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc(cc(=O)[nH]1)C1OCCC1)c1c(CN(Cc2n(cnn2)C)C)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN(Cc1nncn1C)C)C1CCCO1
• InChI: InChI=1S/C20H24N6O2/c1-25(12-18-24-21-13-26(18)2)11-14-6-3-4-7-15(14)20-22-16(10-19(27)23-20)17-8-5-9-28-17/h3-4,6-7,10,13,17H,5,8-9,11-12H2,1-2H3,(H,22,23,27)
• InChIKey: NPHASAWXFCORNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.04065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33412835
• LogD (pH = 7.4): 0.4538359
• Log P: 0.492735
• 摩尔折射率: 109.8954 cm^3
• 极化性: 40.32326 Å^3
• 极化表面积: 84.64 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: 6
• 质子供体: 1
• Log P: -1.32
• LOG S: -2.16
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6