6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 485668
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1nc([nH]c1)CCCC)c1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1)cc(c(=O)n2Cc1ccccn1)c1cccc(c1)OC
• InChI: InChI=1S/C29H33N5O2/c1-3-4-11-28-31-17-24(32-28)19-33-14-12-27-22(18-33)16-26(21-8-7-10-25(15-21)36-2)29(35)34(27)20-23-9-5-6-13-30-23/h5-10,13,15-17H,3-4,11-12,14,18-20H2,1-2H3,(H,31,32)
• InChIKey: ICNQRVVOESDLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(3-methoxyphenyl)-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.286488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9183007
• LogD (pH = 7.4): 3.04324
• Log P: 3.1444762
• 摩尔折射率: 142.856 cm^3
• 极化性: 54.516113 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.75
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6