1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 635352
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(nc2c1CCCC2)N)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Nc1nc(N2CCC(C2)(O)c2ccccc2C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H24N4O/c1-13-6-2-4-8-15(13)19(24)10-11-23(12-19)17-14-7-3-5-9-16(14)21-18(20)22-17/h2,4,6,8,24H,3,5,7,9-12H2,1H3,(H2,20,21,22)
• InChIKey: JMLJJZIKBNNSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.662732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6735294
• LogD (pH = 7.4): 2.9967208
• Log P: 3.34803
• 摩尔折射率: 97.5715 cm^3
• 极化性: 35.903904 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.61
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2