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

• ChemBase编号: 401982
• 分子式: C25H25ClN4O2S
• 平均质量: 481.0096
• 单一同位素质量: 480.13867474
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C25H25ClN4O2S/c1-16-21(12-29-23(31)22-13-27-15-33-22)20-7-10-30(14-17(20)11-28-16)24(32)25(8-2-9-25)18-3-5-19(26)6-4-18/h3-6,11,13,15H,2,7-10,12,14H2,1H3,(H,29,31)
• InChIKey: MKHVILSWTZWJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(7-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-methyl-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: 12.54019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0325503
• LogD (pH = 7.4): 3.2006965
• Log P: 3.2033727
• 摩尔折射率: 129.5973 cm^3
• 极化性: 49.220608 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.38
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5