N-methyl-9-oxo-N-(pyrazin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 818281
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1cnccn1
• InChI: InChI=1S/C18H16N4O2/c1-21(10-13-9-19-6-7-20-13)18(24)15-11-22-8-5-12-3-2-4-14(16(12)22)17(15)23/h2-4,6-7,9,11H,5,8,10H2,1H3
• InChIKey: VFGVYIPXQWYHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-9-oxo-N-(pyrazin-2-ylmethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-methyl-9-oxo-N-(pyrazin-2-ylmethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42400065
• LogD (pH = 7.4): 0.42400357
• Log P: 0.42400363
• 摩尔折射率: 90.0296 cm^3
• 极化性: 33.48689 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -1.18
• LOG S: -1.84
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3