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

• ChemBase编号: 380333
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: N1(C(=O)CCCc2sccc2)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cnccn1)C)CCCc1cccs1
• InChI: InChI=1S/C23H25N5O2S/c1-16-20(13-27-23(30)21-14-24-8-9-25-21)19-7-10-28(15-17(19)12-26-16)22(29)6-2-4-18-5-3-11-31-18/h3,5,8-9,11-12,14H,2,4,6-7,10,13,15H2,1H3,(H,27,30)
• InChIKey: NOVHCQIVSXDDPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3099583
• LogD (pH = 7.4): 1.4781029
• Log P: 1.4807767
• 摩尔折射率: 119.4858 cm^3
• 极化性: 45.30831 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.33
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7