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

• ChemBase编号: 324973
• 分子式: C20H18N6S
• 平均质量: 374.46212
• 单一同位素质量: 374.13136561
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cnc(nc1)SCc1ccccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)SCc1ccccc1)CNCC2
• InChI: InChI=1S/C20H18N6S/c21-8-15-18(16-11-23-7-6-17(16)26-19(15)22)14-9-24-20(25-10-14)27-12-13-4-2-1-3-5-13/h1-5,9-10,23H,6-7,11-12H2,(H2,22,26)
• InChIKey: VRIXTCSFULKQBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.41831
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.442683
• LogD (pH = 7.4): 0.9111881
• Log P: 2.6566753
• 摩尔折射率: 109.7836 cm^3
• 极化性: 42.3417 Å^3
• 极化表面积: 100.51 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: 2
• Log P: 2.79
• LOG S: -3.57
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4