5-{4-[(2-methoxyethyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}pyrazin-2-ol

• ChemBase编号: 478843
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c12c(nc(nc1CCN(C(=O)c1ncc(nc1)O)CC2)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C17H22N6O3/c1-11-21-13-4-7-23(17(25)14-9-20-15(24)10-19-14)6-3-12(13)16(22-11)18-5-8-26-2/h9-10H,3-8H2,1-2H3,(H,20,24)(H,18,21,22)
• InChIKey: DYOWKEIQIVLPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-methoxyethyl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{4-[(2-methoxyethyl)amino]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}pyrazin-2-ol
• 别名: 5-({4-[(2-methoxyethyl)amino]-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}carbonyl)pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.695672
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.16273822
• LogD (pH = 7.4): 0.2311025
• Log P: 0.24161354
• 摩尔折射率: 97.4773 cm^3
• 极化性: 35.62925 Å^3
• 极化表面积: 113.36 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: 7
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.36
• 极化表面积: 113.36 Å^2
• 可自由旋转的化学键: 5