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

• ChemBase编号: 711261
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C16H18N6OS/c1-21(2)15-17-8-10-11(4-3-5-12(10)19-15)18-14(23)13-9-22-6-7-24-16(22)20-13/h6-9,11H,3-5H2,1-2H3,(H,18,23)
• InChIKey: JAHOQBXJNIVGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-(dimethylamino)-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: 14.28628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6967161
• LogD (pH = 7.4): 1.7038274
• Log P: 1.7039189
• 摩尔折射率: 104.525 cm^3
• 极化性: 34.061584 Å^3
• 极化表面积: 75.42 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: 2.98
• LOG S: -4.24
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3