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

• ChemBase编号: 533479
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12c(nc(nc1CCN(C(=O)Cc1sccc1)CC2)C)NCCO
• Canonical SMILES: OCCNc1nc(C)nc2c1CCN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C17H22N4O2S/c1-12-19-15-5-8-21(16(23)11-13-3-2-10-24-13)7-4-14(15)17(20-12)18-6-9-22/h2-3,10,22H,4-9,11H2,1H3,(H,18,19,20)
• InChIKey: FDHLVZMUUQETLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98464996
• LogD (pH = 7.4): 1.3814273
• Log P: 1.3898163
• 摩尔折射率: 96.0588 cm^3
• 极化性: 35.55048 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.87
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5