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

• ChemBase编号: 415258
• 分子式: C22H24N4O2S2
• 平均质量: 440.58156
• 单一同位素质量: 440.13406803
• SMILES: c1(nc(sc1)C)C(=O)NCc1c2c(CN(C(=O)CCc3sccc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1csc(n1)C)C)CCc1cccs1
• InChI: InChI=1S/C22H24N4O2S2/c1-14-19(11-24-22(28)20-13-30-15(2)25-20)18-7-8-26(12-16(18)10-23-14)21(27)6-5-17-4-3-9-29-17/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,24,28)
• InChIKey: GFECGOIPWJEUBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.471501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0825891
• LogD (pH = 7.4): 2.2507367
• Log P: 2.2534103
• 摩尔折射率: 118.8477 cm^3
• 极化性: 44.824085 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -6.03
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6