7,7-dimethyl-2-(morpholin-4-yl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 374495
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nc2c(C(NCc3cn(nc3)C(C)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CC(n1ncc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)27-14-16(12-24-27)11-22-18-9-21(3,4)10-19-17(18)13-23-20(25-19)26-5-7-28-8-6-26/h12-15,18,22H,5-11H2,1-4H3
• InChIKey: RGHWFGXLJCUAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-(morpholin-4-yl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10557462
• LogD (pH = 7.4): 1.613623
• Log P: 2.551905
• 摩尔折射率: 122.8845 cm^3
• 极化性: 42.45773 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.59
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4