2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[5-(oxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 519233
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(c2nc(c(c(c3sc(cc3)C3OCCC3)c2C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(s1)C1CCCO1)C)c1cnn(c1)C
• InChI: InChI=1S/C19H19N5OS/c1-11-17(16-6-5-15(26-16)14-4-3-7-25-14)13(8-20)19(21)23-18(11)12-9-22-24(2)10-12/h5-6,9-10,14H,3-4,7H2,1-2H3,(H2,21,23)
• InChIKey: XIGILWXZOSRBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[5-(oxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-(1-methylpyrazol-4-yl)-4-[5-(oxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[5-(tetrahydrofuran-2-yl)-2-thienyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.954943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2495844
• LogD (pH = 7.4): 3.2497108
• Log P: 3.2497125
• 摩尔折射率: 113.9339 cm^3
• 极化性: 40.633923 Å^3
• 极化表面积: 89.75 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: 3.02
• LOG S: -4.71
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3