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

• ChemBase编号: 674379
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nc2c(C(NC(=O)CCN3C(=O)CCCC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCN1CCCCC1=O
• InChI: InChI=1S/C18H27N5O2/c1-22(2)18-19-12-13-14(6-5-7-15(13)21-18)20-16(24)9-11-23-10-4-3-8-17(23)25/h12,14H,3-11H2,1-2H3,(H,20,24)
• InChIKey: VBNWJDMGUGERGT-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-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(2-oxo-1-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.177561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6636943
• LogD (pH = 7.4): 0.67077535
• Log P: 0.67086643
• 摩尔折射率: 96.668 cm^3
• 极化性: 36.364864 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: 1.02
• LOG S: -3.18
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4