4-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one

• ChemBase编号: 344493
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)CC(Nc2nc(nc3c2CCCC3)N)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)Nc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C19H23N5O2/c1-26-16-9-5-4-8-15(16)24-11-12(10-17(24)25)21-18-13-6-2-3-7-14(13)22-19(20)23-18/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H3,20,21,22,23)
• InChIKey: IZXWTPZILJUKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one
• 别名: 4-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.658495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.31881508
• LogD (pH = 7.4): 1.6264957
• Log P: 2.0369363
• 摩尔折射率: 101.276 cm^3
• 极化性: 37.25765 Å^3
• 极化表面积: 93.37 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: 3.25
• LOG S: -3.45
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4