N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase编号: 577254
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nc2c(C(NC(=O)CCC3=NNC(=O)CC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C17H24N6O2/c1-23(2)17-18-10-12-13(4-3-5-14(12)20-17)19-15(24)8-6-11-7-9-16(25)22-21-11/h10,13H,3-9H2,1-2H3,(H,19,24)(H,22,25)
• InChIKey: OWQJSYRWXPZRJD-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-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.884308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.26260284
• LogD (pH = 7.4): 0.26969415
• Log P: 0.26979813
• 摩尔折射率: 94.3891 cm^3
• 极化性: 35.27365 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -4.4
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 4