2-(3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 784922
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1cc(CN(CC2OCCOC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(CC(C)C)cc(=O)[nH]1)CC1COCCO1
• InChI: InChI=1S/C21H29N3O3/c1-15(2)9-18-11-20(25)23-21(22-18)17-6-4-5-16(10-17)12-24(3)13-19-14-26-7-8-27-19/h4-6,10-11,15,19H,7-9,12-14H2,1-3H3,(H,22,23,25)
• InChIKey: IIQGHDJIMKXRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-(2-methylpropyl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenyl)-6-isobutylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.121503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06701968
• LogD (pH = 7.4): 1.6990306
• Log P: 2.2529984
• 摩尔折射率: 107.8438 cm^3
• 极化性: 41.080605 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.92
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7