2-{[7-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 629032
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCc2c(ncnc2CC1)NCCO
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)c1cc(nn1C)CC
• InChI: InChI=1S/C17H24N6O2/c1-3-12-10-15(22(2)21-12)17(25)23-7-4-13-14(5-8-23)19-11-20-16(13)18-6-9-24/h10-11,24H,3-9H2,1-2H3,(H,18,19,20)
• InChIKey: BGZMRJFBPLACKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[7-(5-ethyl-2-methylpyrazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-({7-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethanol

理论计算性质

JChem

• 极化性: 35.267334 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.585202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06796581
• LogD (pH = 7.4): -0.013269845
• Log P: -0.012525026
• 摩尔折射率: 108.4924 cm^3

Provided by Chembridge

• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.26