7-methoxy-4-methyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}quinazoline

• ChemBase编号: 539585
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H25N5O/c1-15-5-4-8-22-20(15)14-25-9-11-26(12-10-25)21-23-16(2)18-7-6-17(27-3)13-19(18)24-21/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: RSZVSGRYYSELNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-methyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}quinazoline
• IUPAC传统名: 7-methoxy-4-methyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}quinazoline
• 别名: 7-methoxy-4-methyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0121598
• LogD (pH = 7.4): 3.0738506
• Log P: 3.134405
• 摩尔折射率: 107.2546 cm^3
• 极化性: 41.945652 Å^3
• 极化表面积: 54.38 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: 0
• Log P: 2.38
• LOG S: -1.57
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4