2-amino-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 636895
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(sc(c2c(c(nc(c2)c2ccccc2)N)C#N)cn1)N1CCOCC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(s1)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H17N5OS/c20-11-15-14(10-16(23-18(15)21)13-4-2-1-3-5-13)17-12-22-19(26-17)24-6-8-25-9-7-24/h1-5,10,12H,6-9H2,(H2,21,23)
• InChIKey: SVDSVURJAAYWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-phenylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.088835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.286035
• LogD (pH = 7.4): 3.286785
• Log P: 3.2867944
• 摩尔折射率: 102.5059 cm^3
• 极化性: 40.554905 Å^3
• 极化表面积: 88.06 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: 2.17
• LOG S: -3.97
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3