2-amino-4-(4-methyl-1H-imidazol-5-yl)-6-[4-(morpholin-4-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 574628
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c1(c(c(nc(c2scc(c2)CN2CCOCC2)c1)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)c1scc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H20N6OS/c1-12-18(23-11-22-12)14-7-16(24-19(21)15(14)8-20)17-6-13(10-27-17)9-25-2-4-26-5-3-25/h6-7,10-11H,2-5,9H2,1H3,(H2,21,24)(H,22,23)
• InChIKey: SZMQVJDSTZMGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.176994
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2941982
• LogD (pH = 7.4): 1.395305
• Log P: 1.4904479
• 摩尔折射率: 106.4679 cm^3
• 极化性: 42.23839 Å^3
• 极化表面积: 103.85 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: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.31
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4