2-amino-6-cyclopentyl-4-[2-(methylsulfanyl)propyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 701547
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(c(c2c(nc1N)CCN(C2)C1CCCC1)CC(SC)C)C#N
• Canonical SMILES: CSC(Cc1c2CN(CCc2nc(c1C#N)N)C1CCCC1)C
• InChI: InChI=1S/C18H26N4S/c1-12(23-2)9-14-15(10-19)18(20)21-17-7-8-22(11-16(14)17)13-5-3-4-6-13/h12-13H,3-9,11H2,1-2H3,(H2,20,21)
• InChIKey: OQYNAGYGZCPHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopentyl-4-[2-(methylsulfanyl)propyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopentyl-4-[2-(methylsulfanyl)propyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopentyl-4-[2-(methylthio)propyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.831894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77124876
• LogD (pH = 7.4): 2.5333035
• Log P: 3.215499
• 摩尔折射率: 99.0428 cm^3
• 极化性: 37.47412 Å^3
• 极化表面积: 65.94 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.23
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 4