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

• ChemBase编号: 533124
• 分子式: C30H33N5O
• 平均质量: 479.61592
• 单一同位素质量: 479.2685107
• SMILES: c12c(n(c(=O)c(c1)c1ccncc1)C/C=C/c1ccccc1)CCN(C2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1)cc(c(=O)n2C/C=C/c1ccccc1)c1ccncc1
• InChI: InChI=1S/C30H33N5O/c1-2-3-11-29-32-20-26(33-29)22-34-18-14-28-25(21-34)19-27(24-12-15-31-16-13-24)30(36)35(28)17-7-10-23-8-5-4-6-9-23/h4-10,12-13,15-16,19-20H,2-3,11,14,17-18,21-22H2,1H3,(H,32,33)/b10-7+
• InChIKey: PIHJSAYZORRMFU-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-3-(4-pyridinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.60383
• LogD (pH = 7.4): 3.7288992
• Log P: 3.8305912
• 摩尔折射率: 147.2336 cm^3
• 极化性: 55.542603 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.55
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7