6-{2-ethyl-4-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}pyridine-3-carbonitrile

• ChemBase编号: 532323
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(nc(nc1CCN(c1ncc(C#N)cc1)CC2)CC)NCCOC
• Canonical SMILES: COCCNc1nc(CC)nc2c1CCN(CC2)c1ccc(cn1)C#N
• InChI: InChI=1S/C19H24N6O/c1-3-17-23-16-7-10-25(18-5-4-14(12-20)13-22-18)9-6-15(16)19(24-17)21-8-11-26-2/h4-5,13H,3,6-11H2,1-2H3,(H,21,23,24)
• InChIKey: QAFLPXHRKHDQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-4-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{2-ethyl-4-[(2-methoxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}pyridine-3-carbonitrile
• 别名: 6-{2-ethyl-4-[(2-methoxyethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.356318
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0215614
• LogD (pH = 7.4): 2.7950935
• Log P: 2.823859
• 摩尔折射率: 103.9306 cm^3
• 极化性: 37.65335 Å^3
• 极化表面积: 86.96 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: 1
• Log P: 2.29
• LOG S: -3.99
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 6