3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 603393
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1n(c2ncccn2)ccc1)c1cc(C(=O)C)ccc1)CC=C(C)C
• Canonical SMILES: CC(=CCn1c2CCN(Cc2cc(c1=O)c1cccc(c1)C(=O)C)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C30H31N5O2/c1-21(2)10-16-35-28-11-15-33(20-26-9-5-14-34(26)30-31-12-6-13-32-30)19-25(28)18-27(29(35)37)24-8-4-7-23(17-24)22(3)36/h4-10,12-14,17-18H,11,15-16,19-20H2,1-3H3
• InChIKey: LBVYXAZSJJLXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-1-(3-methyl-2-buten-1-yl)-6-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.994616
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.630678
• LogD (pH = 7.4): 3.5511212
• Log P: 3.5938241
• 摩尔折射率: 159.5183 cm^3
• 极化性: 55.592655 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.6
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7