N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 539914
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H16N6OS/c26-18(16-11-25-7-8-27-19(25)24-16)23-15-5-1-4-14-13(15)10-21-17(22-14)12-3-2-6-20-9-12/h2-3,6-11,15H,1,4-5H2,(H,23,26)
• InChIKey: VWFHVBLTZVBVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.232244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0517726
• LogD (pH = 7.4): 2.060416
• Log P: 2.0605276
• 摩尔折射率: 123.4046 cm^3
• 极化性: 38.57523 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.63
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3