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

• ChemBase编号: 371900
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c12c(nc(nc1CCN(C(=O)c1cocc1)CC2)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C17H22N4O3/c1-12-19-15-4-8-21(17(22)13-5-9-24-11-13)7-3-14(15)16(20-12)18-6-10-23-2/h5,9,11H,3-4,6-8,10H2,1-2H3,(H,18,19,20)
• InChIKey: VUCUFGWTXJBDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-3-carbonyl)-N-(2-methoxyethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-3-carbonyl)-N-(2-methoxyethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(3-furoyl)-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

• Acid pKa: 18.806295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7506591
• LogD (pH = 7.4): 1.1467003
• Log P: 1.1550786
• 摩尔折射率: 92.3821 cm^3
• 极化性: 33.636192 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.32
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5