N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 578062
• 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)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H26N4O/c1-14-20(18-7-9-23-11-16(18)12-24-14)13-25-21(26)19-5-3-2-4-17(19)15-6-8-22-10-15/h2-5,12,15,22-23H,6-11,13H2,1H3,(H,25,26)
• InChIKey: QCMQMSANNXKPAL-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-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.102438
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.241113
• LogD (pH = 7.4): -3.3449152
• Log P: 1.0224204
• 摩尔折射率: 104.3809 cm^3
• 极化性: 39.78743 Å^3
• 极化表面积: 66.05 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: 3
• Log P: 0.55
• LOG S: -0.93
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 4