2-amino-4-(5-methylfuran-2-yl)-6-[4-(morpholin-4-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 678379
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(c(c2oc(cc2)C)cc(nc1N)c1scc(c1)CN1CCOCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)C)c1scc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H20N4O2S/c1-13-2-3-18(26-13)15-9-17(23-20(22)16(15)10-21)19-8-14(12-27-19)11-24-4-6-25-7-5-24/h2-3,8-9,12H,4-7,11H2,1H3,(H2,22,23)
• InChIKey: RBABFTQNBKNISX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.95

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.827385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6383058
• LogD (pH = 7.4): 2.746091
• Log P: 2.8173544
• 摩尔折射率: 106.5847 cm^3
• 极化性: 42.302757 Å^3
• 极化表面积: 88.31 Å^2