N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine

• ChemBase编号: 508716
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C18H26N4O/c1-13-15-7-6-14(23-5)10-16(15)20-17(19-13)22(4)12-18(2)8-9-21(3)11-18/h6-7,10H,8-9,11-12H2,1-5H3
• InChIKey: RZUGTRKISAGTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45849645
• LogD (pH = 7.4): 1.3500526
• Log P: 2.762338
• 摩尔折射率: 94.142 cm^3
• 极化性: 37.015297 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.96
• LOG S: -3.01
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4