2-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 418161
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CN1Cc2c(C1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H24N4O/c1-14-19(18-6-7-21-8-17(18)9-22-14)10-23-20(25)13-24-11-15-4-2-3-5-16(15)12-24/h2-5,9,21H,6-8,10-13H2,1H3,(H,23,25)
• InChIKey: RXRKWUGWLISSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.223335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0400712
• LogD (pH = 7.4): -0.7283827
• Log P: 0.79699486
• 摩尔折射率: 99.5636 cm^3
• 极化性: 38.237194 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -0.98
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4