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

• ChemBase编号: 406130
• 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)c1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H26N4O/c1-15-20(19-8-9-22-12-17(19)13-23-15)14-24-21(26)16-4-6-18(7-5-16)25-10-2-3-11-25/h4-7,13,22H,2-3,8-12,14H2,1H3,(H,24,26)
• InChIKey: BNSAESHRLGNICY-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]-4-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(pyrrolidin-1-yl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.627437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2368829
• LogD (pH = 7.4): 0.30113685
• Log P: 1.7978117
• 摩尔折射率: 105.6075 cm^3
• 极化性: 39.474606 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -1.83
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4