1-{4-[(2-hydroxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 448223
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(ncnc1CCN(C(=O)Cc1cc(OC)ccc1)CC2)NCCO
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O3/c1-26-15-4-2-3-14(11-15)12-18(25)23-8-5-16-17(6-9-23)21-13-22-19(16)20-7-10-24/h2-4,11,13,24H,5-10,12H2,1H3,(H,20,21,22)
• InChIKey: PFHWABWRXWIWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[(2-hydroxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(3-methoxyphenyl)ethanone
• 别名: 2-({7-[(3-methoxyphenyl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5748546
• LogD (pH = 7.4): 0.62945825
• Log P: 0.6302019
• 摩尔折射率: 101.0077 cm^3
• 极化性: 37.627903 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6