N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 559885
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C(=O)NC2c3c(nc(nc3)N(C)C)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CCCc2c1cnc(n2)N(C)C)C
• InChI: InChI=1S/C18H26N6O/c1-5-9-24-11-14(12(2)22-24)17(25)20-15-7-6-8-16-13(15)10-19-18(21-16)23(3)4/h10-11,15H,5-9H2,1-4H3,(H,20,25)
• InChIKey: GCUZAUDNFVYMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.530328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9293182
• LogD (pH = 7.4): 1.9365312
• Log P: 1.9366243
• 摩尔折射率: 110.2101 cm^3
• 极化性: 36.37986 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.75
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5