1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-ethylurea

• ChemBase编号: 668069
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(nc2c(C(NC(=O)NCC)CCC2)cn1)N(C)C
• Canonical SMILES: CCNC(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C13H21N5O/c1-4-14-13(19)17-11-7-5-6-10-9(11)8-15-12(16-10)18(2)3/h8,11H,4-7H2,1-3H3,(H2,14,17,19)
• InChIKey: DEYUGUYMLWRQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-ethylurea
• IUPAC传统名: 1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-ethylurea
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 14.598187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88366103
• LogD (pH = 7.4): 0.8907367
• Log P: 0.8908277
• 摩尔折射率: 75.0941 cm^3
• 极化性: 27.804235 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.84
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 1