2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 622028
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: c1(c2c(c(nc(c3scc(c3)CN(C)C)c2)N)C#N)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]c(nc1C)CC)c1scc(c1)CN(C)C
• InChI: InChI=1S/C19H22N6S/c1-5-17-22-11(2)18(24-17)13-7-15(23-19(21)14(13)8-20)16-6-12(10-26-16)9-25(3)4/h6-7,10H,5,9H2,1-4H3,(H2,21,23)(H,22,24)
• InChIKey: VYLVMUBUNKSRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-{4-[(dimethylamino)methyl]-2-thienyl}-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.502032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2961249
• LogD (pH = 7.4): 1.355446
• Log P: 2.532549
• 摩尔折射率: 106.461 cm^3
• 极化性: 42.217365 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.17
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5