2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6,7-dimethoxyquinazolin-4-amine

• ChemBase编号: 528637
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(c2c(n1)cc(c(c2)OC)OC)N)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1cc2c(cc1OC)nc(nc2N)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H23N5O2/c1-23-14-5-10-13(6-15(14)24-2)20-17(21-16(10)19)22-7-11(9-3-4-9)12(18)8-22/h5-6,9,11-12H,3-4,7-8,18H2,1-2H3,(H2,19,20,21)/t11-,12+/m1/s1
• InChIKey: PNMLVESJFRDKTI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
• 别名: 2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6,7-dimethoxyquinazolin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8526977
• LogD (pH = 7.4): -0.80624413
• Log P: 1.5604849
• 摩尔折射率: 93.3956 cm^3
• 极化性: 36.308277 Å^3
• 极化表面积: 99.52 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: 0.14
• LOG S: -0.71
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4