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

• ChemBase编号: 649043
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(onc1CNc1nc(nc2c1CCNCC2)COCC)C1CCC1
• Canonical SMILES: CCOCc1nc(NCc2noc(n2)C2CCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6O2/c1-2-25-11-16-21-14-7-9-19-8-6-13(14)17(22-16)20-10-15-23-18(26-24-15)12-4-3-5-12/h12,19H,2-11H2,1H3,(H,20,21,22)
• InChIKey: IZCONWPTTHGUHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.7103
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1487714
• LogD (pH = 7.4): 0.051854417
• Log P: 2.1287744
• 摩尔折射率: 100.9711 cm^3
• 极化性: 37.040096 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.63
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7