2-amino-6-(furan-2-yl)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 530463
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(c(c2sc(cc2)CN2CCCC2)cc(nc1N)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(s1)CN1CCCC1)c1ccco1
• InChI: InChI=1S/C19H18N4OS/c20-11-15-14(10-16(22-19(15)21)17-4-3-9-24-17)18-6-5-13(25-18)12-23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,12H2,(H2,21,22)
• InChIKey: WEIBORZDQQZNCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.811342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.049259853
• LogD (pH = 7.4): 1.477798
• Log P: 3.3745306
• 摩尔折射率: 99.6856 cm^3
• 极化性: 39.86335 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: 3.74
• LOG S: -4.21
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 4