7-(furan-3-carbonyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 825467
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1c(noc1C)CNc1c2c(ncn1)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: Cc1onc(n1)CNc1ncnc2c1CCN(CC2)C(=O)c1ccoc1
• InChI: InChI=1S/C17H18N6O3/c1-11-21-15(22-26-11)8-18-16-13-2-5-23(6-3-14(13)19-10-20-16)17(24)12-4-7-25-9-12/h4,7,9-10H,2-3,5-6,8H2,1H3,(H,18,19,20)
• InChIKey: PPRKSNKWJZQPKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.028389
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.853602
• LogD (pH = 7.4): 0.90289086
• Log P: 0.9035578
• 摩尔折射率: 95.8943 cm^3
• 极化性: 34.03947 Å^3
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.27
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 4