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

• ChemBase编号: 576475
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c12c(c(c(nc1CCN(C2)CC)N)C#N)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1c2CN(CC)CCc2nc(c1C#N)N
• InChI: InChI=1S/C17H20N6S/c1-3-23-6-5-14-13(10-23)15(12(7-18)16(19)22-14)11-8-20-17(21-9-11)24-4-2/h8-9H,3-6,10H2,1-2H3,(H2,19,22)
• InChIKey: RBCSAIWGUUYYAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.417776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7521925
• LogD (pH = 7.4): 1.0142028
• Log P: 2.028866
• 摩尔折射率: 99.9629 cm^3
• 极化性: 38.25971 Å^3
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.28
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 4