2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 736375
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(c2c(c(nc3c2CC(CC3)C)N)C#N)sc(nc1)N(C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(s1)N(C)C)CC(CC2)C
• InChI: InChI=1S/C16H19N5S/c1-9-4-5-12-10(6-9)14(11(7-17)15(18)20-12)13-8-19-16(22-13)21(2)3/h8-9H,4-6H2,1-3H3,(H2,18,20)
• InChIKey: DWFREBWLLFZJBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.080787
• LogD (pH = 7.4): 3.08535
• Log P: 3.0854084
• 摩尔折射率: 90.2742 cm^3
• 极化性: 34.272488 Å^3
• 极化表面积: 78.83 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.59
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 2