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

• ChemBase编号: 606003
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN(Cc2n(cnn2)CCOC)C)ccc1
• Canonical SMILES: COCCn1cnnc1CN(Cc1cccc(c1)c1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C19H24N6O2/c1-14-9-18(26)22-19(21-14)16-6-4-5-15(10-16)11-24(2)12-17-23-20-13-25(17)7-8-27-3/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,21,22,26)
• InChIKey: NJBNSBLFTNQHEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.073254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4002189
• LogD (pH = 7.4): 0.34894487
• Log P: 0.3839784
• 摩尔折射率: 107.4328 cm^3
• 极化性: 39.207817 Å^3
• 极化表面积: 84.64 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: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.62
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8