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

• ChemBase编号: 753792
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(ncnc1CCN(C(=O)CCc1c(C)cccc1)CC2)NCCO
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-4-2-3-5-16(15)6-7-19(26)24-11-8-17-18(9-12-24)22-14-23-20(17)21-10-13-25/h2-5,14,25H,6-13H2,1H3,(H,21,22,23)
• InChIKey: ONRXLMSOEATJMQ-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}-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-{4-[(2-hydroxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(2-methylphenyl)propan-1-one
• 别名: 2-({7-[3-(2-methylphenyl)propanoyl]-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6905159
• LogD (pH = 7.4): 1.7451196
• Log P: 1.7458632
• 摩尔折射率: 104.1867 cm^3
• 极化性: 38.70266 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6