N-({3-methyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 571344
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C25H25N5O3S/c1-16-21(12-28-24(32)22-13-26-15-34-22)20-7-9-29(14-18(20)11-27-16)25(33)17-4-2-5-19(10-17)30-8-3-6-23(30)31/h2,4-5,10-11,13,15H,3,6-9,12,14H2,1H3,(H,28,32)
• InChIKey: GQJCUHXRJWQOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({3-methyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({3-methyl-7-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.540189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69729954
• LogD (pH = 7.4): 0.86542296
• Log P: 0.8680987
• 摩尔折射率: 129.741 cm^3
• 极化性: 48.353664 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.86
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5