2-amino-6-(1H-pyrrol-3-yl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 681499
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(c(c2scc(c2)CN2CCCC2)cc(nc1N)c1c[nH]cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1scc(c1)CN1CCCC1)c1c[nH]cc1
• InChI: InChI=1S/C19H19N5S/c20-9-16-15(8-17(23-19(16)21)14-3-4-22-10-14)18-7-13(12-25-18)11-24-5-1-2-6-24/h3-4,7-8,10,12,22H,1-2,5-6,11H2,(H2,21,23)
• InChIKey: QSBWMCZGDJDWBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.163395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.014682499
• LogD (pH = 7.4): 1.5600235
• Log P: 3.2617285
• 摩尔折射率: 102.2694 cm^3
• 极化性: 40.717678 Å^3
• 极化表面积: 81.73 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: 2
• Log P: 2.96
• LOG S: -3.53
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4