N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 664910
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nc2n(c1)cccn2)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C17H19N7O/c1-23(2)16-19-9-11-12(5-3-6-13(11)21-16)20-15(25)14-10-24-8-4-7-18-17(24)22-14/h4,7-10,12H,3,5-6H2,1-2H3,(H,20,25)
• InChIKey: FLUOLILFFVWAEP-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[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.477336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7107805
• LogD (pH = 7.4): 0.71787184
• Log P: 0.7179631
• 摩尔折射率: 95.8022 cm^3
• 极化性: 34.46782 Å^3
• 极化表面积: 88.31 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.54
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 2