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

• ChemBase编号: 447349
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1c(onc1CNc1c2c(ncn1)CCNCC2)C1OCCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H20N6O2/c1-2-12(22-7-1)15-20-13(21-23-15)8-17-14-10-3-5-16-6-4-11(10)18-9-19-14/h9,12,16H,1-8H2,(H,17,18,19)
• InChIKey: KTJWIOXILMFZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[5-(tetrahydrofuran-2-yl)-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: 16.918446
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6957111
• LogD (pH = 7.4): -1.49638
• Log P: 0.5931424
• 摩尔折射率: 86.8842 cm^3
• 极化性: 31.621677 Å^3
• 极化表面积: 97.99 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: 2
• Log P: -0.94
• LOG S: -1.01
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 4