2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 594424
• 分子式: C20H22N6S
• 平均质量: 378.49388
• 单一同位素质量: 378.16266573
• SMILES: c1(c2c(c(nc(c3scc(c3)CN3CCCC3)c2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H22N6S/c1-13-17(10-23-25(13)2)15-8-18(24-20(22)16(15)9-21)19-7-14(12-27-19)11-26-5-3-4-6-26/h7-8,10,12H,3-6,11H2,1-2H3,(H2,22,24)
• InChIKey: FKNNXWBKAYAXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1,5-dimethylpyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]nicotinonitrile

理论计算性质

JChem

• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.017746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3762785
• LogD (pH = 7.4): 1.2312344
• Log P: 2.8092659
• 摩尔折射率: 121.5637 cm^3
• 极化性: 43.32716 Å^3

Provided by Chembridge

• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.8