2,6-diamino-4-[4-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 860247
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1ccc(n2nccc2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)n1cccn1)CC(CC2)N
• InChI: InChI=1S/C19H18N6/c20-11-16-18(15-10-13(21)4-7-17(15)24-19(16)22)12-2-5-14(6-3-12)25-9-1-8-23-25/h1-3,5-6,8-9,13H,4,7,10,21H2,(H2,22,24)
• InChIKey: PBMFFWHZCHDVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[4-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[4-(pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-[4-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0765975
• LogD (pH = 7.4): -0.51580256
• Log P: 1.9428148
• 摩尔折射率: 98.5199 cm^3
• 极化性: 38.47197 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.09
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 2