2-amino-4-cyclopropyl-6-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 414239
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(c(cc(nc1N)c1scc(c1)CN(C)C)C1CC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CC1)c1scc(c1)CN(C)C
• InChI: InChI=1S/C16H18N4S/c1-20(2)8-10-5-15(21-9-10)14-6-12(11-3-4-11)13(7-17)16(18)19-14/h5-6,9,11H,3-4,8H2,1-2H3,(H2,18,19)
• InChIKey: STPIRHNWERQERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.421726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.032438494
• LogD (pH = 7.4): 1.7833726
• Log P: 2.910105
• 摩尔折射率: 87.222 cm^3
• 极化性: 33.789 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.68
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 4