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

• ChemBase编号: 553865
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(C(=O)NC2c3c(nc(nc3)N(C)C)CCC2)c(n[nH]c1)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NC(=O)c1c[nH]nc1C)C
• InChI: InChI=1S/C15H20N6O/c1-9-10(8-17-20-9)14(22)18-12-5-4-6-13-11(12)7-16-15(19-13)21(2)3/h7-8,12H,4-6H2,1-3H3,(H,17,20)(H,18,22)
• InChIKey: XTEGJFUGACGCQK-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-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.826255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9262416
• LogD (pH = 7.4): 0.9333628
• Log P: 0.93361783
• 摩尔折射率: 85.7215 cm^3
• 极化性: 30.952553 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.15
• LOG S: -4.38
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2