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

• ChemBase编号: 630952
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nc2c(C(NC3CCCCC3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CC1(C)CC(NC2CCCCC2)c2c(C1)nc(nc2)N1CCOCC1
• InChI: InChI=1S/C20H32N4O/c1-20(2)12-17(22-15-6-4-3-5-7-15)16-14-21-19(23-18(16)13-20)24-8-10-25-11-9-24/h14-15,17,22H,3-13H2,1-2H3
• InChIKey: ZDYJTYVYIIJSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-cyclohexyl-7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: N-cyclohexyl-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): 0.22094348
• LogD (pH = 7.4): 1.0952475
• Log P: 3.4254594
• 摩尔折射率: 101.2153 cm^3
• 极化性: 39.09223 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: 3.66
• LOG S: -4.04
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3