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

• ChemBase编号: 534117
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1c(noc1CCNc1c2c(ncn1)CCNCC2)COC
• Canonical SMILES: COCc1noc(n1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H20N6O2/c1-21-8-12-19-13(22-20-12)4-7-16-14-10-2-5-15-6-3-11(10)17-9-18-14/h9,15H,2-8H2,1H3,(H,16,17,18)
• InChIKey: WCYUGSSTARAJGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0565035
• LogD (pH = 7.4): -1.8572546
• Log P: 0.23413754
• 摩尔折射率: 84.2973 cm^3
• 极化性: 30.43216 Å^3
• 极化表面积: 97.99 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: 7
• 质子供体: 2
• Log P: -0.48
• LOG S: -1.31
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 6