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

• ChemBase编号: 397769
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(c1nc(C)c2c(n1)cc(cc2)OC)C
• InChI: InChI=1S/C19H28N4O/c1-5-23-10-6-7-15(13-23)12-22(3)19-20-14(2)17-9-8-16(24-4)11-18(17)21-19/h8-9,11,15H,5-7,10,12-13H2,1-4H3
• InChIKey: VVPQTTGCAHWDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine
• 别名: N-[(1-ethylpiperidin-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): -0.30703735
• LogD (pH = 7.4): 1.3741943
• Log P: 3.071363
• 摩尔折射率: 99.1487 cm^3
• 极化性: 38.86087 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.44
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5