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

• ChemBase编号: 488387
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cnc(nc1)SCCCC)C#N
• Canonical SMILES: CCCCSc1ncc(cn1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C17H20N6S/c1-2-3-6-24-17-21-8-11(9-22-17)15-12(7-18)16(19)23-14-4-5-20-10-13(14)15/h8-9,20H,2-6,10H2,1H3,(H2,19,23)
• InChIKey: CSTBRPVABPAYRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.418558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8432923
• LogD (pH = 7.4): 0.5105053
• Log P: 2.2561011
• 摩尔折射率: 99.0446 cm^3
• 极化性: 38.259792 Å^3
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.16
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 5