methyl 3-(6-methyl-5-{[(5-methylpyrazin-2-yl)formamido]methyl}-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)benzoate

• ChemBase编号: 435540
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)Cc2c(c(CNC(=O)c3ncc(nc3)C)c(nc2)C)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C25H25N5O4/c1-15-10-28-22(13-26-15)23(31)29-12-21-16(2)27-11-19-14-30(8-7-20(19)21)24(32)17-5-4-6-18(9-17)25(33)34-3/h4-6,9-11,13H,7-8,12,14H2,1-3H3,(H,29,31)
• InChIKey: FXYGNBJXQKGVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(6-methyl-5-{[(5-methylpyrazin-2-yl)formamido]methyl}-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)benzoate
• IUPAC传统名: methyl 3-(6-methyl-5-{[(5-methylpyrazin-2-yl)formamido]methyl}-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)benzoate
• 别名: methyl 3-{[6-methyl-5-({[(5-methyl-2-pyrazinyl)carbonyl]amino}methyl)-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.781556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66264445
• LogD (pH = 7.4): 0.8307667
• Log P: 0.8334397
• 摩尔折射率: 125.8053 cm^3
• 极化性: 47.116325 Å^3
• 极化表面积: 114.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.13
• LOG S: -6.0
• 极化表面积: 114.38 Å^2
• 可自由旋转的化学键: 5