5-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 471199
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)Cc2c(=O)[nH]c(nc2)C)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Cc1cnc([nH]c1=O)C)N(C)C
• InChI: InChI=1S/C14H22N4O3/c1-9-15-6-10(14(21)16-9)4-13(20)18-7-11(17(2)3)5-12(18)8-19/h6,11-12,19H,4-5,7-8H2,1-3H3,(H,15,16,21)/t11-,12+/m1/s1
• InChIKey: QGYOVAMOYCRFNA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.307225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.884833
• LogD (pH = 7.4): -3.138179
• Log P: -2.2975614
• 摩尔折射率: 78.137 cm^3
• 极化性: 30.155624 Å^3
• 极化表面积: 85.24 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: 2
• Log P: -0.96
• LOG S: -1.83
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4