N-[(2-ethylpyrimidin-5-yl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 856603
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nc2c(C(NCc3cnc(nc3)CC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CCc1ncc(cn1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H30N6O/c1-4-19-23-12-15(13-24-19)11-22-17-9-21(2,3)10-18-16(17)14-25-20(26-18)27-5-7-28-8-6-27/h12-14,17,22H,4-11H2,1-3H3
• InChIKey: XDQNALOKWPTNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethylpyrimidin-5-yl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(2-ethylpyrimidin-5-yl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: N-[(2-ethyl-5-pyrimidinyl)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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.041358408
• LogD (pH = 7.4): 1.7135648
• Log P: 2.5486448
• 摩尔折射率: 110.7293 cm^3
• 极化性: 42.022945 Å^3
• 极化表面积: 76.06 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: 1.36
• LOG S: -4.2
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 4