2-amino-4-(2-methoxypyrimidin-5-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 683001
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1c(c2oc(cc2)C)c(c(c(c1N)C#N)c1cnc(nc1)OC)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)OC)C)c1ccc(o1)C
• InChI: InChI=1S/C17H15N5O2/c1-9-4-5-13(24-9)15-10(2)14(12(6-18)16(19)22-15)11-7-20-17(23-3)21-8-11/h4-5,7-8H,1-3H3,(H2,19,22)
• InChIKey: TUUXKXXQGMKPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methoxypyrimidin-5-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-methoxypyrimidin-5-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-methoxypyrimidin-5-yl)-5-methyl-6-(5-methyl-2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.831291
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4283173
• LogD (pH = 7.4): 2.4283357
• Log P: 2.428336
• 摩尔折射率: 90.1923 cm^3
• 极化性: 35.448235 Å^3
• 极化表面积: 110.85 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.42
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 3