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

• ChemBase编号: 418346
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1c(C)nc([nH]c1=O)CC
• InChI: InChI=1S/C18H30N4O2/c1-6-8-13-10-22(11-15(13)21(4)5)17(23)9-14-12(3)19-16(7-2)20-18(14)24/h13,15H,6-11H2,1-5H3,(H,19,20,24)/t13-,15-/m1/s1
• InChIKey: CQYRPOQIFVQWPJ-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.42768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3308887
• LogD (pH = 7.4): -0.7618058
• Log P: 0.38676074
• 摩尔折射率: 96.2389 cm^3
• 极化性: 36.8568 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6