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

• ChemBase编号: 703208
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nc2c(c1NCc1nc(on1)CC)CCN(CC2)C)c1occc1
• Canonical SMILES: CCc1onc(n1)CNc1nc(nc2c1CCN(CC2)C)c1ccco1
• InChI: InChI=1S/C18H22N6O2/c1-3-16-21-15(23-26-16)11-19-17-12-6-8-24(2)9-7-13(12)20-18(22-17)14-5-4-10-25-14/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20,22)
• InChIKey: GDTBPWBNKXPPMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.654884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0766907
• LogD (pH = 7.4): 1.7033584
• Log P: 2.8289852
• 摩尔折射率: 110.8681 cm^3
• 极化性: 36.848484 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.38
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5