N-{[3-methyl-7-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 653403
• 分子式: C25H23N5O3
• 平均质量: 441.48182
• 单一同位素质量: 441.18008962
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)c4nccnc4)c(nc3)C)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCc2c(C1)cnc(c2CNC(=O)c1cnccn1)C
• InChI: InChI=1S/C25H23N5O3/c1-15-21(12-29-24(32)22-13-26-7-8-27-22)17-6-9-30(14-16(17)11-28-15)25(33)20-10-23(31)19-5-3-2-4-18(19)20/h2-5,7-8,11,13,20H,6,9-10,12,14H2,1H3,(H,29,32)
• InChIKey: WGKFGYAQDKHYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(3-oxo-1,2-dihydroindene-1-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
• 别名: N-({3-methyl-7-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.381299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.043753207
• LogD (pH = 7.4): 0.12439064
• Log P: 0.12706435
• 摩尔折射率: 121.8399 cm^3
• 极化性: 45.97301 Å^3
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.46
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 4