2,6-diamino-4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 779425
• 分子式: C16H19ClN6
• 平均质量: 330.81526
• 单一同位素质量: 330.13597232
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)c(n(nc1CC)C)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(CC)nn(c1Cl)C)CC(CC2)N
• InChI: InChI=1S/C16H19ClN6/c1-3-11-14(15(17)23(2)22-11)13-9-6-8(19)4-5-12(9)21-16(20)10(13)7-18/h8H,3-6,19H2,1-2H3,(H2,20,21)
• InChIKey: AAUPYQQFCJRYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-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): -1.5816574
• LogD (pH = 7.4): -1.001442
• Log P: 1.4358177
• 摩尔折射率: 103.0859 cm^3
• 极化性: 35.445614 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.11
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 2