5-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 601564
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H31N5O3/c1-13-17(19(27)21-14(2)20-13)8-18(26)24-10-15(16(11-24)12-25)9-23-6-4-22(3)5-7-23/h15-16,25H,4-12H2,1-3H3,(H,20,21,27)/t15-,16-/m1/s1
• InChIKey: JKANOZAIYYROLB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-(2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.295659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1357565
• LogD (pH = 7.4): -3.3917239
• Log P: -2.5412564
• 摩尔折射率: 105.3288 cm^3
• 极化性: 40.137638 Å^3
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.72
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5