7-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 434458
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c2c(CN(Cc3cc(c(cc3)OCCN3CCCC3)OC)CC2)cnc1C)C#N
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C24H30N4O2/c1-18-22(14-25)21-7-10-28(17-20(21)15-26-18)16-19-5-6-23(24(13-19)29-2)30-12-11-27-8-3-4-9-27/h5-6,13,15H,3-4,7-12,16-17H2,1-2H3
• InChIKey: CCHRVFMTHZEODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 7-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4070108
• LogD (pH = 7.4): 0.9712511
• Log P: 2.5578976
• 摩尔折射率: 119.1656 cm^3
• 极化性: 45.744373 Å^3
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.18
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 7