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

• ChemBase编号: 718195
• 分子式: C20H21N5O2S2
• 平均质量: 427.54304
• 单一同位素质量: 427.11366694
• SMILES: N1(C(=O)Cc2nc(sc2)C)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C)Cc1csc(n1)C
• InChI: InChI=1S/C20H21N5O2S2/c1-12-17(7-23-20(27)18-8-21-11-29-18)16-3-4-25(9-14(16)6-22-12)19(26)5-15-10-28-13(2)24-15/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,23,27)
• InChIKey: MEQXIOUUXWAPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({3-methyl-7-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51501215
• LogD (pH = 7.4): 0.6844992
• Log P: 0.6871925
• 摩尔折射率: 112.1953 cm^3
• 极化性: 42.15391 Å^3
• 极化表面积: 88.08 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: 1.96
• LOG S: -5.02
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5