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

• ChemBase编号: 337932
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C19H30N4O4/c1-3-17-20-13(2)16(19(26)21-17)8-18(25)23-10-14(15(11-23)12-24)9-22-4-6-27-7-5-22/h14-15,24H,3-12H2,1-2H3,(H,20,21,26)/t14-,15-/m1/s1
• InChIKey: PHVNZBDZEOUOIK-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -1.01
• LOG S: -2.41
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 102.9801 cm^3
• 极化性: 39.327377 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.191811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.263535
• LogD (pH = 7.4): -1.8100407
• Log P: -1.6104431