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

• ChemBase编号: 544882
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C17H28N4O3/c1-5-15-18-11(2)14(17(24)19-15)6-16(23)21-8-12(7-20(3)4)13(9-21)10-22/h12-13,22H,5-10H2,1-4H3,(H,18,19,24)/t12-,13-/m1/s1
• InChIKey: XERSYZARRSSMFE-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.899159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.677635
• LogD (pH = 7.4): -3.1889834
• Log P: -1.9793489
• 摩尔折射率: 93.9056 cm^3
• 极化性: 35.657097 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.44
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6