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

• ChemBase编号: 831931
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: n1c(noc1CNc1nc(nc2c1CCNCC2)COCC)COC
• Canonical SMILES: COCc1noc(n1)CNc1nc(COCC)nc2c1CCNCC2
• InChI: InChI=1S/C16H24N6O3/c1-3-24-10-13-19-12-5-7-17-6-4-11(12)16(21-13)18-8-15-20-14(9-23-2)22-25-15/h17H,3-10H2,1-2H3,(H,18,19,21)
• InChIKey: ZJFJYRQVDVDDMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.43526
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.5137491
• LogD (pH = 7.4): -1.3130337
• Log P: 0.76376826
• 摩尔折射率: 95.4243 cm^3
• 极化性: 34.894608 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.12
• LOG S: -1.94
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 8