N-({3-methyl-7-[4-(1H-pyrazol-1-yl)butan-2-yl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide

• ChemBase编号: 554018
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(c2c(CN(CC2)C(CCn2nccc2)C)cnc1C)CNC(=O)Cc1sccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(CCn1cccn1)C
• InChI: InChI=1S/C23H29N5OS/c1-17(6-11-28-9-4-8-26-28)27-10-7-21-19(16-27)14-24-18(2)22(21)15-25-23(29)13-20-5-3-12-30-20/h3-5,8-9,12,14,17H,6-7,10-11,13,15-16H2,1-2H3,(H,25,29)
• InChIKey: OTYBKSKVLULWNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33066761
• LogD (pH = 7.4): 1.4978936
• Log P: 2.2661808
• 摩尔折射率: 132.1505 cm^3
• 极化性: 46.09639 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8