methyl 2-{1-[(2-aminopyrimidin-5-yl)methyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 650508
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)Cc1cnc(nc1)N
• Canonical SMILES: COC(=O)CC1N(CCNC1=O)Cc1cnc(nc1)N
• InChI: InChI=1S/C12H17N5O3/c1-20-10(18)4-9-11(19)14-2-3-17(9)7-8-5-15-12(13)16-6-8/h5-6,9H,2-4,7H2,1H3,(H,14,19)(H2,13,15,16)
• InChIKey: OREUBAXCHZQIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(2-aminopyrimidin-5-yl)methyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[(2-aminopyrimidin-5-yl)methyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl {1-[(2-aminopyrimidin-5-yl)methyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.522711
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4904491
• LogD (pH = 7.4): -1.3648326
• Log P: -1.3629695
• 摩尔折射率: 72.0443 cm^3
• 极化性: 27.27267 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.04
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5