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

• ChemBase编号: 692730
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n1c(nc2c(c1NCc1nc(on1)COC)CCNCC2)c1occc1
• Canonical SMILES: COCc1onc(n1)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C17H20N6O3/c1-24-10-15-21-14(23-26-15)9-19-16-11-4-6-18-7-5-12(11)20-17(22-16)13-3-2-8-25-13/h2-3,8,18H,4-7,9-10H2,1H3,(H,19,20,22)
• InChIKey: LVXYTHQVOFYDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-{[5-(methoxymethyl)-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: 16.656849
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7354171
• LogD (pH = 7.4): -0.53770983
• Log P: 1.5424896
• 摩尔折射率: 107.3999 cm^3
• 极化性: 35.810875 Å^3
• 极化表面积: 111.13 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: 8
• 质子供体: 2
• Log P: -0.83
• LOG S: -1.39
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 6