2-amino-4-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 428044
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)Cc2occc2)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(nc1C)C)CN(CC2)Cc1ccco1
• InChI: InChI=1S/C19H20N6O/c1-12-15(10-24(2)23-12)18-14(8-20)19(21)22-17-5-6-25(11-16(17)18)9-13-4-3-7-26-13/h3-4,7,10H,5-6,9,11H2,1-2H3,(H2,21,22)
• InChIKey: SFRPFJCEQSFDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1,3-dimethylpyrazol-4-yl)-6-(furan-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-furylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.40527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.271566
• LogD (pH = 7.4): 1.186827
• Log P: 1.3794852
• 摩尔折射率: 111.5457 cm^3
• 极化性: 38.22605 Å^3
• 极化表面积: 96.9 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.6
• 极化表面积: 96.9 Å^2
• 可自由旋转的化学键: 3