2-amino-4-[2-(furan-2-yl)pyrimidin-5-yl]-6,8-dimethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 342171
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c12c(nc(c(c1c1cnc(nc1)c1occc1)C#N)N)C(CN(C2)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1ccco1)CN(CC2C)C
• InChI: InChI=1S/C19H18N6O/c1-11-9-25(2)10-14-16(13(6-20)18(21)24-17(11)14)12-7-22-19(23-8-12)15-4-3-5-26-15/h3-5,7-8,11H,9-10H2,1-2H3,(H2,21,24)
• InChIKey: FBEVSWIKEGTTMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.383173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.804903
• LogD (pH = 7.4): 0.96718985
• Log P: 2.152242
• 摩尔折射率: 110.0881 cm^3
• 极化性: 38.655834 Å^3
• 极化表面积: 104.86 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.74
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 2