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

• ChemBase编号: 406199
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(nc(n1)COCC)CCN(Cc1occc1)CC2)N1CC=CC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)N1CC=CC1)Cc1ccco1
• InChI: InChI=1S/C20H26N4O2/c1-2-25-15-19-21-18-8-12-23(14-16-6-5-13-26-16)11-7-17(18)20(22-19)24-9-3-4-10-24/h3-6,13H,2,7-12,14-15H2,1H3
• InChIKey: VMKHMQXVZZDUIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40760398
• LogD (pH = 7.4): 2.192299
• Log P: 2.9674265
• 摩尔折射率: 104.6734 cm^3
• 极化性: 38.590168 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.57
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6