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

• ChemBase编号: 420439
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c12c(c(c(nc1CCN(C2)C)N)C#N)c1cc(c(N2CCCC2)cc1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)C)N1CCCC1)CN(CC2)C
• InChI: InChI=1S/C21H25N5/c1-14-11-15(5-6-19(14)26-8-3-4-9-26)20-16(12-22)21(23)24-18-7-10-25(2)13-17(18)20/h5-6,11H,3-4,7-10,13H2,1-2H3,(H2,23,24)
• InChIKey: YBLXOWXBADLOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-4-[3-methyl-4-(pyrrolidin-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-methyl-4-[3-methyl-4-(pyrrolidin-1-yl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-methyl-4-(3-methyl-4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.541716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.016758205
• LogD (pH = 7.4): 1.7707835
• Log P: 3.062798
• 摩尔折射率: 108.0581 cm^3
• 极化性: 41.0097 Å^3
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.84
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 2