N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 349393
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(ncnc1CCNCC2)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNc1ncnc3c1CCNCC3)ccc2
• InChI: InChI=1S/C20H23N5O/c1-14-5-6-15-3-2-4-18(19(15)25-14)26-12-11-22-20-16-7-9-21-10-8-17(16)23-13-24-20/h2-6,13,21H,7-12H2,1H3,(H,22,23,24)
• InChIKey: DMFBSRSROTULQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.549753
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2212033
• LogD (pH = 7.4): -0.11658227
• Log P: 1.9667675
• 摩尔折射率: 103.0294 cm^3
• 极化性: 40.030827 Å^3
• 极化表面积: 71.96 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.46
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5