7-(5-ethyl-1,2-oxazole-3-carbonyl)-N-(2-methoxyethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 540266
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(noc(c1)CC)C(=O)N1CCc2c(nc(nc2CC1)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C18H25N5O3/c1-4-13-11-16(22-26-13)18(24)23-8-5-14-15(6-9-23)20-12(2)21-17(14)19-7-10-25-3/h11H,4-10H2,1-3H3,(H,19,20,21)
• InChIKey: PADPMTDFAPBCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-ethyl-1,2-oxazole-3-carbonyl)-N-(2-methoxyethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(5-ethyl-1,2-oxazole-3-carbonyl)-N-(2-methoxyethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(5-ethylisoxazol-3-yl)carbonyl]-N-(2-methoxyethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Log P: 1.4751644
• 摩尔折射率: 100.6124 cm^3
• 极化性: 36.384148 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.806295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0708233
• LogD (pH = 7.4): 1.4667869

Provided by Chembridge

• Log P: -0.12
• LOG S: -3.03
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1