2,6-dimethyl-5-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 442303
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H25N5O2/c1-13-5-4-6-20-17(13)12-23-7-9-24(10-8-23)18(25)11-16-14(2)21-15(3)22-19(16)26/h4-6H,7-12H2,1-3H3,(H,21,22,26)
• InChIKey: WBBKDZCOADKKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7910138
• LogD (pH = 7.4): -0.21946032
• Log P: -0.19791079
• 摩尔折射率: 100.4327 cm^3
• 极化性: 38.112263 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.06
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4