1-[7-(furan-3-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole

• ChemBase编号: 854564
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1cocc1)CC2)N1CC=CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CC=CC1)Cc1cocc1
• InChI: InChI=1S/C18H22N4O/c1-14-19-17-5-10-21(12-15-6-11-23-13-15)9-4-16(17)18(20-14)22-7-2-3-8-22/h2-3,6,11,13H,4-5,7-10,12H2,1H3
• InChIKey: JCYTVLIGTWLAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(furan-3-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-[7-(furan-3-ylmethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydropyrrole
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(3-furylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33515003
• LogD (pH = 7.4): 2.167216
• Log P: 2.9715848
• 摩尔折射率: 93.5939 cm^3
• 极化性: 34.13723 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.93
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3