1-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 589534
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H24N4O2/c1-4-15-16-6-5-8-20(16)10-11-22(15)17(23)7-9-21-14(3)12-13(2)19-18(21)24/h5-6,8,12,15H,4,7,9-11H2,1-3H3
• InChIKey: TXUFIIPRHJBSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-[3-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1064292
• LogD (pH = 7.4): 1.1064299
• Log P: 1.1064299
• 摩尔折射率: 93.7901 cm^3
• 极化性: 35.26602 Å^3
• 极化表面积: 57.91 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.87
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4