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

• ChemBase编号: 333079
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)NC2c3c(nc(nc3)N3CCOCC3)CC(C2)(C)C)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-19(2)10-14(22-17(26)16-4-5-21-24(16)3)13-12-20-18(23-15(13)11-19)25-6-8-27-9-7-25/h4-5,12,14H,6-11H2,1-3H3,(H,22,26)
• InChIKey: HLWXMXLRZYNPSG-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]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.365618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2097255
• LogD (pH = 7.4): 1.2144302
• Log P: 1.2144907
• 摩尔折射率: 114.3217 cm^3
• 极化性: 38.292187 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.98
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3