(3R,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 460328
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc(c2c(n1)cc(c(c2)OC)OC)N)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C18H24N4O3/c1-10-8-22(9-18(10,23)11-4-5-11)17-20-13-7-15(25-3)14(24-2)6-12(13)16(19)21-17/h6-7,10-11,23H,4-5,8-9H2,1-3H3,(H2,19,20,21)/t10-,18+/m1/s1
• InChIKey: MXIQRAPHELOEKA-MGNBDDOMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933999
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.604172
• LogD (pH = 7.4): 1.8812062
• Log P: 2.1038508
• 摩尔折射率: 96.2223 cm^3
• 极化性: 37.246563 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -1.99
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 4