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

• ChemBase编号: 321718
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CN1CCc2c(C1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H26N4O/c1-15-20(19-6-8-22-10-18(19)11-23-15)12-24-21(26)14-25-9-7-16-4-2-3-5-17(16)13-25/h2-5,11,22H,6-10,12-14H2,1H3,(H,24,26)
• InChIKey: AQMQEJIBCNUTCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.312801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3966756
• LogD (pH = 7.4): -0.5429717
• Log P: 1.085656
• 摩尔折射率: 104.3186 cm^3
• 极化性: 40.006077 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: 1.28
• LOG S: -1.55
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4