2-amino-4-(4,5-dimethylfuran-2-yl)-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 646397
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)CCC)oc(c(c1)C)C
• Canonical SMILES: CCCN1CCc2c(C1)c(c1oc(c(c1)C)C)c(c(n2)N)C#N
• InChI: InChI=1S/C18H22N4O/c1-4-6-22-7-5-15-14(10-22)17(13(9-19)18(20)21-15)16-8-11(2)12(3)23-16/h8H,4-7,10H2,1-3H3,(H2,20,21)
• InChIKey: KXRHIRWRLDDKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4,5-dimethylfuran-2-yl)-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4,5-dimethylfuran-2-yl)-6-propyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(4,5-dimethyl-2-furyl)-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.216814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.035828672
• LogD (pH = 7.4): 1.7355691
• Log P: 2.6880949
• 摩尔折射率: 92.9017 cm^3
• 极化性: 35.527344 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.12
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3