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

• ChemBase编号: 682034
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc2c(C(NC(=O)c3c[nH]nc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1c[nH]nc1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-18(2)7-14(22-16(25)12-9-20-21-10-12)13-11-19-17(23-15(13)8-18)24-3-5-26-6-4-24/h9-11,14H,3-8H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: KEAFNQZYFCTOKK-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]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-1H-pyrazole-4-carboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0033865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1659105
• LogD (pH = 7.4): 1.1601433
• Log P: 1.1708134
• 摩尔折射率: 99.2282 cm^3
• 极化性: 36.535408 Å^3
• 极化表面积: 96.03 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: 2
• Log P: 1.91
• LOG S: -4.71
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 3