N-{[7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 700830
• 分子式: C25H25N5O4S
• 平均质量: 491.5621
• 单一同位素质量: 491.16272531
• SMILES: N1(C(=O)C2Oc3c(OC2)cccc3)Cc2c(c(CNC(=O)CSc3ncccn3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)C1COc2c(O1)cccc2)CSc1ncccn1
• InChI: InChI=1S/C25H25N5O4S/c1-16-19(12-29-23(31)15-35-25-26-8-4-9-27-25)18-7-10-30(13-17(18)11-28-16)24(32)22-14-33-20-5-2-3-6-21(20)34-22/h2-6,8-9,11,22H,7,10,12-15H2,1H3,(H,29,31)
• InChIKey: JWJDQWRLXGRKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[7-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.644167
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0152372
• LogD (pH = 7.4): 1.1834587
• Log P: 1.1861356
• 摩尔折射率: 131.7506 cm^3
• 极化性: 50.5857 Å^3
• 极化表面积: 106.54 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: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.38
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 6