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

• ChemBase编号: 317741
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nc2c(C(NC(=O)CCc3nccnc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCc1cnccn1
• InChI: InChI=1S/C17H22N6O/c1-23(2)17-20-11-13-14(4-3-5-15(13)22-17)21-16(24)7-6-12-10-18-8-9-19-12/h8-11,14H,3-7H2,1-2H3,(H,21,24)
• InChIKey: FVXICLNKNJUHKV-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-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(pyrazin-2-yl)propanamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.703869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3541923
• LogD (pH = 7.4): 0.3612777
• Log P: 0.36136883
• 摩尔折射率: 91.3574 cm^3
• 极化性: 34.464306 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.88
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4