N-cyclobutyl-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 330816
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nc2c(C(NC3CCC3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CC1(C)CC(NC2CCC2)c2c(C1)nc(nc2)N1CCOCC1
• InChI: InChI=1S/C18H28N4O/c1-18(2)10-15(20-13-4-3-5-13)14-12-19-17(21-16(14)11-18)22-6-8-23-9-7-22/h12-13,15,20H,3-11H2,1-2H3
• InChIKey: QHAXVRYJNADWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-cyclobutyl-7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: N-cyclobutyl-7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6144382
• LogD (pH = 7.4): 0.5823406
• Log P: 2.536322
• 摩尔折射率: 92.0133 cm^3
• 极化性: 35.408646 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.46
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3