1-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-propylurea

• ChemBase编号: 855813
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc2c(C(NC(=O)NCCC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CCCNC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-4-5-19-17(24)22-15-11-18(2,3)10-14-13(15)12-20-16(21-14)23-6-8-25-9-7-23/h12,15H,4-11H2,1-3H3,(H2,19,22,24)
• InChIKey: SHKKDMIXTISCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-propylurea
• IUPAC传统名: 1-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-3-propylurea
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-N'-propylurea

理论计算性质

JChem

• Acid pKa: 14.648017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7771685
• LogD (pH = 7.4): 1.7818557
• Log P: 1.7819159
• 摩尔折射率: 97.7163 cm^3
• 极化性: 36.978348 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.92
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 2