methyl 6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxylate

• ChemBase编号: 617224
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: N1(c2nc(C(=O)OC)cnc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)OC
• InChI: InChI=1S/C14H15N5O2/c1-3-12-16-4-9-7-19(8-11(9)17-12)13-6-15-5-10(18-13)14(20)21-2/h4-6H,3,7-8H2,1-2H3
• InChIKey: KCNKNLZUJUJDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxylate
• 别名: methyl 6-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2499793
• LogD (pH = 7.4): 1.2500583
• Log P: 1.2500592
• 摩尔折射率: 76.7002 cm^3
• 极化性: 28.514341 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.56
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 4