N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 646404
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NCc1cc(=O)[nH]cn1)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C18H18N4O2/c23-17-8-12(20-10-21-17)9-19-18(24)11-5-6-16-14(7-11)13-3-1-2-4-15(13)22-16/h5-8,10,22H,1-4,9H2,(H,19,24)(H,20,21,23)
• InChIKey: AGTCXFICQCKEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422304
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4785628
• LogD (pH = 7.4): 1.4749931
• Log P: 1.4786292
• 摩尔折射率: 92.594 cm^3
• 极化性: 35.013313 Å^3
• 极化表面积: 86.35 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: 3
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.54
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 3