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

• ChemBase编号: 373322
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc2c(C(NC(=O)CCN3C(=O)CCCCC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-23(2)19-20-13-14-15(7-6-8-16(14)22-19)21-17(25)10-12-24-11-5-3-4-9-18(24)26/h13,15H,3-12H2,1-2H3,(H,21,25)
• InChIKey: POYODFMZSLZOCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.229041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1082629
• LogD (pH = 7.4): 1.115344
• Log P: 1.1154351
• 摩尔折射率: 101.269 cm^3
• 极化性: 38.200638 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.42
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4