2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazine-1-carbonyl)pyrazine

• ChemBase编号: 314264
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: N1(c2nc(C(=O)N3CCN(CC3)C)cnc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H23N7O/c1-3-16-20-8-13-11-25(12-15(13)21-16)17-10-19-9-14(22-17)18(26)24-6-4-23(2)5-7-24/h8-10H,3-7,11-12H2,1-2H3
• InChIKey: ZBTAAIZMHBGYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazine-1-carbonyl)pyrazine
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazine-1-carbonyl)pyrazine
• 别名: 2-ethyl-6-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.4941472
• LogD (pH = 7.4): 0.6018679
• Log P: 0.67077816
• 摩尔折射率: 99.5968 cm^3
• 极化性: 36.904186 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.36
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3