5-acetyl-N-{[3-methyl-7-(5-methyl-1H-pyrazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 331256
• 分子式: C22H23N5O3S
• 平均质量: 437.51472
• 单一同位素质量: 437.15216062
• SMILES: c1(n[nH]c(c1)C)C(=O)N1Cc2c(c(CNC(=O)c3cc(sc3)C(=O)C)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1csc(c1)C(=O)C)CCN(C2)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C22H23N5O3S/c1-12-6-19(26-25-12)22(30)27-5-4-17-16(10-27)8-23-13(2)18(17)9-24-21(29)15-7-20(14(3)28)31-11-15/h6-8,11H,4-5,9-10H2,1-3H3,(H,24,29)(H,25,26)
• InChIKey: XVWFYELHKFXTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[3-methyl-7-(5-methyl-1H-pyrazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[3-methyl-7-(5-methyl-1H-pyrazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-({3-methyl-7-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.878764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9374113
• LogD (pH = 7.4): 1.105398
• Log P: 1.1082116
• 摩尔折射率: 119.6321 cm^3
• 极化性: 43.748005 Å^3
• 极化表面积: 108.05 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: 2
• Log P: 1.59
• LOG S: -6.15
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5