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

• ChemBase编号: 393203
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c1(c(nc(c2cscc2)cc1c1cnc(nc1)N1CCCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCCC1)c1cscc1
• InChI: InChI=1S/C18H16N6S/c19-8-15-14(7-16(23-17(15)20)12-3-6-25-11-12)13-9-21-18(22-10-13)24-4-1-2-5-24/h3,6-7,9-11H,1-2,4-5H2,(H2,20,23)
• InChIKey: QKNHUSLOQQZGTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.17064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1062002
• LogD (pH = 7.4): 3.1070502
• Log P: 3.1070611
• 摩尔折射率: 100.2227 cm^3
• 极化性: 38.958626 Å^3
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.24
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 3