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

• ChemBase编号: 828093
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)C)c1c(n2nccc2)ccc(c1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(C)ccc1n1cccn1)CN(CC2)C
• InChI: InChI=1S/C20H20N6/c1-13-4-5-18(26-8-3-7-23-26)14(10-13)19-15(11-21)20(22)24-17-6-9-25(2)12-16(17)19/h3-5,7-8,10H,6,9,12H2,1-2H3,(H2,22,24)
• InChIKey: LMBVEICLIMJDFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.468674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.336716
• LogD (pH = 7.4): 1.3892545
• Log P: 2.6347752
• 摩尔折射率: 104.4502 cm^3
• 极化性: 40.320995 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.73
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 2