N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 526153
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H24N6O3/c1-18(2)8-13(20-16(26)12-7-15(25)23-22-12)11-10-19-17(21-14(11)9-18)24-3-5-27-6-4-24/h7,10,13H,3-6,8-9H2,1-2H3,(H,20,26)(H2,22,23,25)
• InChIKey: PBYOQFWXMVRHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.9735856
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.5185505
• LogD (pH = 7.4): -1.1440651
• Log P: -0.114597745
• 摩尔折射率: 111.1735 cm^3
• 极化性: 37.279068 Å^3
• 极化表面积: 108.48 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: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.44
• 极化表面积: 116.0 Å^2
• 可自由旋转的化学键: 3