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

• ChemBase编号: 662736
• 分子式: C24H23N5O4
• 平均质量: 445.47052
• 单一同位素质量: 445.17500424
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cnccn1)CCN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H23N5O4/c1-15-19(12-28-23(30)20-13-25-5-6-26-20)18-4-7-29(14-17(18)11-27-15)24(31)16-2-3-21-22(10-16)33-9-8-32-21/h2-3,5-6,10-11,13H,4,7-9,12,14H2,1H3,(H,28,30)
• InChIKey: RVUXMBPORSFIFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433082
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.04093111
• LogD (pH = 7.4): 0.20905188
• Log P: 0.21172509
• 摩尔折射率: 120.1459 cm^3
• 极化性: 45.248222 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.74
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 4