N-[(4,6-dimethylpyridin-2-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine

• ChemBase编号: 504023
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C19H22N4O/c1-12-8-13(2)20-15(9-12)11-23(4)19-21-14(3)17-7-6-16(24-5)10-18(17)22-19/h6-10H,11H2,1-5H3
• InChIKey: ZOVWOZXCPBIXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine
• 别名: N-[(4,6-dimethylpyridin-2-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): 2.8889544
• LogD (pH = 7.4): 3.4089398
• Log P: 3.4186554
• 摩尔折射率: 95.796 cm^3
• 极化性: 37.387775 Å^3
• 极化表面积: 51.14 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: 3.19
• LOG S: -2.98
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4