2-amino-4-(1H-imidazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 660653
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(c(c2c(nc1N)CCC(C2)C)c1nc[nH]c1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]cn1)CC(CC2)C
• InChI: InChI=1S/C14H15N5/c1-8-2-3-11-9(4-8)13(12-6-17-7-18-12)10(5-15)14(16)19-11/h6-8H,2-4H2,1H3,(H2,16,19)(H,17,18)
• InChIKey: XZPBSFYEPUUTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1H-imidazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1H-imidazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-(1H-imidazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.143316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4687277
• LogD (pH = 7.4): 1.8939021
• Log P: 1.904996
• 摩尔折射率: 73.9626 cm^3
• 极化性: 28.500366 Å^3
• 极化表面积: 91.38 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.36
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 1