6-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrimidin-4-amine

• ChemBase编号: 527196
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: c12c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCCN(c2cc(ncn2)N)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1ncnc(c1)N)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H21N5O2/c1-29-20-10-16(17-8-15-4-2-3-5-19(15)25-12-17)9-18-13-28(6-7-30-23(18)20)22-11-21(24)26-14-27-22/h2-5,8-12,14H,6-7,13H2,1H3,(H2,24,26,27)
• InChIKey: ALQSQHNMWNZFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-4-amine
• 别名: 6-(9-methoxy-7-quinolin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.048145
• LogD (pH = 7.4): 3.3667285
• Log P: 3.560254
• 摩尔折射率: 117.1058 cm^3
• 极化性: 45.98188 Å^3
• 极化表面积: 86.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.42
• 极化表面积: 86.39 Å^2
• 可自由旋转的化学键: 3