2-ethyl-5-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 778027
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cc1c(C)nc([nH]c1=O)CC
• InChI: InChI=1S/C18H24N4O2/c1-4-14-15-7-6-8-21(15)9-10-22(14)17(23)11-13-12(3)19-16(5-2)20-18(13)24/h6-8,14H,4-5,9-11H2,1-3H3,(H,19,20,24)
• InChIKey: HTOHHLVYKQZRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-5-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-ethyl-5-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.187851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2693126
• LogD (pH = 7.4): 1.2632031
• Log P: 1.2694184
• 摩尔折射率: 93.1542 cm^3
• 极化性: 35.26602 Å^3
• 极化表面积: 66.7 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: 1
• Log P: 3.04
• LOG S: -4.19
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4