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

• ChemBase编号: 781872
• 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(Cc1occc1)CC2)N1CC=CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CC=CC1)Cc1ccco1
• InChI: InChI=1S/C18H22N4O/c1-14-19-17-7-11-21(13-15-5-4-12-23-15)10-6-16(17)18(20-14)22-8-2-3-9-22/h2-5,12H,6-11,13H2,1H3
• InChIKey: GXDFDUQNTBHAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(furan-2-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-2-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-(2-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): 0.16729632
• LogD (pH = 7.4): 2.0021756
• Log P: 2.8472123
• 摩尔折射率: 93.4714 cm^3
• 极化性: 34.137993 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