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

• ChemBase编号: 640240
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(c(cc(nc1N)c1scc(c1)CN1CCCC1)c1cocc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cocc1)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H18N4OS/c20-9-16-15(14-3-6-24-11-14)8-17(22-19(16)21)18-7-13(12-25-18)10-23-4-1-2-5-23/h3,6-8,11-12H,1-2,4-5,10H2,(H2,21,22)
• InChIKey: YDBDLHZLHYLONR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.044905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13611501
• LogD (pH = 7.4): 1.7429564
• Log P: 3.32209
• 摩尔折射率: 100.024 cm^3
• 极化性: 39.858337 Å^3
• 极化表面积: 79.08 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.08
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 4