2,6-diamino-4-[2-(propylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 401049
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cnc(nc1)SCCC)C#N
• Canonical SMILES: CCCSc1ncc(cn1)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C17H20N6S/c1-2-5-24-17-21-8-10(9-22-17)15-12-6-11(19)3-4-14(12)23-16(20)13(15)7-18/h8-9,11H,2-6,19H2,1H3,(H2,20,23)
• InChIKey: PNCZFJOCFKHOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[2-(propylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[2-(propylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-[2-(propylthio)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0017993
• LogD (pH = 7.4): -0.42915884
• Log P: 2.0160415
• 摩尔折射率: 98.8492 cm^3
• 极化性: 38.183243 Å^3
• 极化表面积: 114.5 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: 2.76
• LOG S: -3.3
• 极化表面积: 114.5 Å^2
• 可自由旋转的化学键: 4